methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C21H21ClN2O3S3 — CID 41125374

IUPACmethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(Cl)cc1)n2CCSC
InChIInChI=1S/C21H21ClN2O3S3/c1-27-20(26)14-3-8-17-18(13-14)30-21(24(17)10-12-28-2)23-19(25)9-11-29-16-6-4-15(22)5-7-16/h3-8,13H,9-12H2,1-2H3/b23-21-
InChIKeyCGIHAOTWHNHRJH-LNVKXUELSA-N
MW481.06 g/mol
LogP5.12
Rot. Bonds8

About methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41125374) has the molecular formula C21H21ClN2O3S3 and a molecular weight of 481.06 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41125374
Molecular FormulaC21H21ClN2O3S3
Molecular Weight481.06 g/mol
Exact Mass480.04
IUPAC Namemethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(Cl)cc1)n2CCSC
InChIInChI=1S/C21H21ClN2O3S3/c1-27-20(26)14-3-8-17-18(13-14)30-21(24(17)10-12-28-2)23-19(25)9-11-29-16-6-4-15(22)5-7-16/h3-8,13H,9-12H2,1-2H3/b23-21-
InChIKeyCGIHAOTWHNHRJH-LNVKXUELSA-N
XLogP5.12
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362871
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 41125374) is methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(Cl)cc1)n2CCSC.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is CGIHAOTWHNHRJH-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21ClN2O3S3/c1-27-20(26)14-3-8-17-18(13-14)30-21(24(17)10-12-28-2)23-19(25)9-11-29-16-6-4-15(22)5-7-16/h3-8,13H,9-12H2,1-2H3/b23-21-.
What are the key properties of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 481.06 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41125374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).