4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide

C21H13N3O3S — CID 143038300

IUPAC4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide
SMILESO=Nc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C21H13N3O3S/c25-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)20(26)23-21-22-17-11-10-16(24-27)12-18(17)28-21/h1-12H,(H,22,23,26)
InChIKeyJFIKYKNUQXCGBX-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.18
Rot. Bonds5

About 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide

4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide (PubChem CID 143038300) has the molecular formula C21H13N3O3S and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide
PubChem CID143038300
Molecular FormulaC21H13N3O3S
Molecular Weight387.42 g/mol
Exact Mass387.07
IUPAC Name4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide
SMILESO=Nc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C21H13N3O3S/c25-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)20(26)23-21-22-17-11-10-16(24-27)12-18(17)28-21/h1-12H,(H,22,23,26)
InChIKeyJFIKYKNUQXCGBX-UHFFFAOYSA-N
XLogP5.18
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-(5,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 142741981
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide (CID 143038300) is 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide is O=Nc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JFIKYKNUQXCGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S/c25-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)20(26)23-21-22-17-11-10-16(24-27)12-18(17)28-21/h1-12H,(H,22,23,26).
What are the key properties of 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide?
4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 387.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(6-nitroso-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 143038300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).