2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate

C17H12N3O4S2- — CID 7430883

IUPAC2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
SMILESNC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1
InChIInChI=1S/C17H13N3O4S2/c18-14(21)8-25-17-20-12-6-5-9(7-13(12)26-17)19-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H2,18,21)(H,19,22)(H,23,24)/p-1
InChIKeyLWOCUSUIWBIPGG-UHFFFAOYSA-M
MW386.43 g/mol
LogP1.49
Rot. Bonds6

About 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate

2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate (PubChem CID 7430883) has the molecular formula C17H12N3O4S2- and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
PubChem CID7430883
Molecular FormulaC17H12N3O4S2-
Molecular Weight386.43 g/mol
Exact Mass386.03
IUPAC Name2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
SMILESNC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1
InChIInChI=1S/C17H13N3O4S2/c18-14(21)8-25-17-20-12-6-5-9(7-13(12)26-17)19-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H2,18,21)(H,19,22)(H,23,24)/p-1
InChIKeyLWOCUSUIWBIPGG-UHFFFAOYSA-M
XLogP1.49
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate with MolForge

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Related Compounds

2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 46264270
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)azetidine-1-carboxamide
CID 177333253
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 55432876

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate?
The IUPAC name of 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate (CID 7430883) is 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate?
The canonical SMILES for 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate is NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1.
What is the InChIKey of 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate?
The InChIKey is LWOCUSUIWBIPGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N3O4S2/c18-14(21)8-25-17-20-12-6-5-9(7-13(12)26-17)19-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H2,18,21)(H,19,22)(H,23,24)/p-1.
What are the key properties of 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate?
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate is sourced from PubChem (CID 7430883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).