4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C15H9BrN4O3S — CID 27991511

IUPAC4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN4O3S/c16-11-7-6-10(8-12(11)20(22)23)13(21)17-15-19-18-14(24-15)9-4-2-1-3-5-9/h1-8H,(H,17,19,21)
InChIKeyDQXYEJBSZRQMQZ-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.13
Rot. Bonds4

About 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 27991511) has the molecular formula C15H9BrN4O3S and a molecular weight of 405.23 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID27991511
Molecular FormulaC15H9BrN4O3S
Molecular Weight405.23 g/mol
Exact Mass403.96
IUPAC Name4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN4O3S/c16-11-7-6-10(8-12(11)20(22)23)13(21)17-15-19-18-14(24-15)9-4-2-1-3-5-9/h1-8H,(H,17,19,21)
InChIKeyDQXYEJBSZRQMQZ-UHFFFAOYSA-N
XLogP4.13
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 90462721
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 8502998
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
4-bromo-N-(6-chloropyridazin-3-yl)-3-nitrobenzamide
CID 115608655
2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45014096
6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
4-bromo-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55824791
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 45019416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 27991511) is 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is DQXYEJBSZRQMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O3S/c16-11-7-6-10(8-12(11)20(22)23)13(21)17-15-19-18-14(24-15)9-4-2-1-3-5-9/h1-8H,(H,17,19,21).
What are the key properties of 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 405.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 27991511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).