2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C15H8N3O5S- — CID 7329698

IUPAC2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H9N3O5S/c19-13(9-3-1-2-4-10(9)14(20)21)17-15-16-11-6-5-8(18(22)23)7-12(11)24-15/h1-7H,(H,20,21)(H,16,17,19)/p-1
InChIKeyNYQXEQMZAAOQLU-UHFFFAOYSA-M
MW342.31 g/mol
LogP1.82
Rot. Bonds4

About 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 7329698) has the molecular formula C15H8N3O5S- and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID7329698
Molecular FormulaC15H8N3O5S-
Molecular Weight342.31 g/mol
Exact Mass342.02
IUPAC Name2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H9N3O5S/c19-13(9-3-1-2-4-10(9)14(20)21)17-15-16-11-6-5-8(18(22)23)7-12(11)24-15/h1-7H,(H,20,21)(H,16,17,19)/p-1
InChIKeyNYQXEQMZAAOQLU-UHFFFAOYSA-M
XLogP1.82
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 7329698) is 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is O=C([O-])c1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is NYQXEQMZAAOQLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9N3O5S/c19-13(9-3-1-2-4-10(9)14(20)21)17-15-16-11-6-5-8(18(22)23)7-12(11)24-15/h1-7H,(H,20,21)(H,16,17,19)/p-1.
What are the key properties of 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 342.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 7329698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).