IMPPAT Phytochemical information: 
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
Summary

SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCN(CC2)C(=O)OCC)/sc2c1ccc(c2)C(=O)OCC
InChI: InChI=1S/C25H32N4O8S2/c1-4-35-22(32)14-29-18-8-7-17(23(33)36-5-2)13-19(18)39-24(29)26-20(30)15-38-16-21(31)27-9-11-28(12-10-27)25(34)37-6-3/h7-8,13H,4-6,9-12,14-16H2,1-3H3/b26-24-
InChIKey: NNWSZPDQJGHYLO-LCUIJRPUSA-N
DeepSMILES: CCOC=O)Cn/c=N/C=O)CSCC=O)NCCNCC6))C=O)OCC))))))))))))))/scc5cccc6)C=O)OCC
Scaffold Graph/Node/Bond level: O=C(CSCC(=O)N1CCNCC1)N=c1[nH]c2ccccc2s1
Scaffold Graph/Node level: OC(CSCC(O)N1CCNCC1)NC1NC2CCCCC2S1
Scaffold Graph level: CC(CCCC(C)C1CCCCC1)CC1CC2CCCCC2C1
Functional groups: COC(C)=O; cn(C)c; c=N/C(C)=O; CSC; CC(=O)N(C)C; COC(=O)N(C)C; csc; cC(=O)OC
Chemical classification

NP Classifier Biosynthetic pathway: Amino acids and Peptides
Synonymous chemical names:
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
External chemical identifiers:
CID:CID_4521571
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 580.69
Log P RDKit 1.9
Topological polar surface area (Å2) RDKit 136.81
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.52
Number of rotatable bonds RDKit 13
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.3
Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No