IMPPAT Phytochemical information: 
2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
Summary

SMILES: C=N/N=c/1\sc2c(n1C)cccc2Cl
InChI: InChI=1S/C9H8ClN3S/c1-11-12-9-13(2)7-5-3-4-6(10)8(7)14-9/h3-5H,1H2,2H3/b12-9-
InChIKey: KBIXAIUNORCLFE-XFXZXTDPSA-N
DeepSMILES: C=N/N=c\sccn\5C))cccc6Cl
Scaffold Graph/Node/Bond level: N=c1[nH]c2ccccc2s1
Scaffold Graph/Node level: NC1NC2CCCCC2S1
Scaffold Graph level: CC1CC2CCCCC2C1
Functional groups: C=N/N=c; csc; cn(C)c; cCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzothiazoles
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
2-methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
External chemical identifiers:
CID:CID_9603807
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 225.7
Log P RDKit 2.41
Topological polar surface area (Å2) RDKit 29.65
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 1
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 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53
2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.65
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No