N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide

C15H11N3O3S — CID 22015740

IUPACN-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])c2nc(NC(=O)c3ccccc3)sc12
InChIInChI=1S/C15H11N3O3S/c1-9-7-8-11(18(20)21)12-13(9)22-15(16-12)17-14(19)10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,19)
InChIKeySCTAMLGKENGUTL-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

About N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide

N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 22015740) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID22015740
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])c2nc(NC(=O)c3ccccc3)sc12
InChIInChI=1S/C15H11N3O3S/c1-9-7-8-11(18(20)21)12-13(9)22-15(16-12)17-14(19)10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,19)
InChIKeySCTAMLGKENGUTL-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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
N-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 53269035
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(6,7-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;ethane
CID 154659407
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948430
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 4616709
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide (CID 22015740) is N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide is Cc1ccc([N+](=O)[O-])c2nc(NC(=O)c3ccccc3)sc12.
What is the InChIKey of N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is SCTAMLGKENGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-7-8-11(18(20)21)12-13(9)22-15(16-12)17-14(19)10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide?
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide 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 N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 22015740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).