methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate

C17H13ClN2O3S2 — CID 7545579

IUPACmethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C17H13ClN2O3S2/c1-23-16(22)10-2-7-13-14(8-10)25-17(19-13)20-15(21)9-24-12-5-3-11(18)4-6-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyJLBZQILQORKEOR-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.47
Rot. Bonds5

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

methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 7545579) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID7545579
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C17H13ClN2O3S2/c1-23-16(22)10-2-7-13-14(8-10)25-17(19-13)20-15(21)9-24-12-5-3-11(18)4-6-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyJLBZQILQORKEOR-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
2-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 41320931
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128894
2-(4-chlorophenyl)sulfanyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600488
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
CID 141458632
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103641
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 7545579) is methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JLBZQILQORKEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-23-16(22)10-2-7-13-14(8-10)25-17(19-13)20-15(21)9-24-12-5-3-11(18)4-6-12/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7545579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).