Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018242

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

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

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Chemical structure information

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

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

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Molecular scaffolds

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

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Chemical classification

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP-Likeness score: -1.914

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Chemical structure download