2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide

C15H11N3O3S — CID 976614

IUPAC2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C15H11N3O3S/c1-9-16-13-6-5-10(7-14(13)22-9)15(19)17-11-3-2-4-12(8-11)18(20)21/h2-8H,1H3,(H,17,19)
InChIKeyPBEQYYYZRZFWIS-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

About 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide

2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 976614) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID976614
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C15H11N3O3S/c1-9-16-13-6-5-10(7-14(13)22-9)15(19)17-11-3-2-4-12(8-11)18(20)21/h2-8H,1H3,(H,17,19)
InChIKeyPBEQYYYZRZFWIS-UHFFFAOYSA-N
XLogP3.77
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451284
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide (CID 976614) is 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide is Cc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is PBEQYYYZRZFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-16-13-6-5-10(7-14(13)22-9)15(19)17-11-3-2-4-12(8-11)18(20)21/h2-8H,1H3,(H,17,19).
What are the key properties of 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 976614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).