N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide

C16H10BrN3O3S — CID 175453868

IUPACN-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESO=C(Nc1nc(Br)c([N+](=O)[O-])s1)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H10BrN3O3S/c17-13-15(20(22)23)24-16(18-13)19-14(21)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,18,19,21)
InChIKeyNUHPXTIUGYOZGQ-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.73
Rot. Bonds4

About N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide

N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide (PubChem CID 175453868) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide
PubChem CID175453868
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC NameN-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESO=C(Nc1nc(Br)c([N+](=O)[O-])s1)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H10BrN3O3S/c17-13-15(20(22)23)24-16(18-13)19-14(21)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,18,19,21)
InChIKeyNUHPXTIUGYOZGQ-UHFFFAOYSA-N
XLogP4.73
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.73
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

2-acetamido-N-(4-fluoro-5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361694
2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 19133212
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide
CID 175919827
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-phenylbenzamide
CID 4812441
2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The IUPAC name of N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide (CID 175453868) is N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide.
What is the SMILES notation for N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The canonical SMILES for N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide is O=C(Nc1nc(Br)c([N+](=O)[O-])s1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The InChIKey is NUHPXTIUGYOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c17-13-15(20(22)23)24-16(18-13)19-14(21)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,18,19,21).
What are the key properties of N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide?
N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide has a molecular weight of 404.25 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-nitro-1,3-thiazol-2-yl)-2-phenylbenzamide is sourced from PubChem (CID 175453868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).