4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide

C12H9BrN4O3S — CID 8502998

IUPAC4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18)
InChIKeyICPJCAXYYYPILW-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide

4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (PubChem CID 8502998) has the molecular formula C12H9BrN4O3S and a molecular weight of 369.20 g/mol. Its IUPAC name is 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
PubChem CID8502998
Molecular FormulaC12H9BrN4O3S
Molecular Weight369.20 g/mol
Exact Mass367.96
IUPAC Name4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18)
InChIKeyICPJCAXYYYPILW-UHFFFAOYSA-N
XLogP3.34
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.34
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

4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 29411788
4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991511
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 19182046
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
CID 4626175
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbenzamide
CID 18189556
4-chloro-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
4-bromo-N-(6-chloropyridazin-3-yl)-3-nitrobenzamide
CID 115608655
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3,4-dipropoxybenzamide
CID 29411913

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (CID 8502998) is 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is O=C(Nc1nnc(C2CC2)s1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The InChIKey is ICPJCAXYYYPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18).
What are the key properties of 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide has a molecular weight of 369.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 8502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).