5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide

C11H9ClN4O3S — CID 103145314

IUPAC5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C11H9ClN4O3S/c1-5-4-8(16(18)19)6(2)3-7(5)13-9(17)10-14-15-11(12)20-10/h3-4H,1-2H3,(H,13,17)
InChIKeyNLIKCPCMUFWXMO-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.97
Rot. Bonds3

About 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 103145314) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID103145314
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C11H9ClN4O3S/c1-5-4-8(16(18)19)6(2)3-7(5)13-9(17)10-14-15-11(12)20-10/h3-4H,1-2H3,(H,13,17)
InChIKeyNLIKCPCMUFWXMO-UHFFFAOYSA-N
XLogP2.97
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.97
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'}

Analyze 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(2,4-dimethyl-5-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 104757678
6-chloro-N-(2,5-dimethyl-4-nitrophenyl)pyridazine-3-carboxamide
CID 103145316
5-chloro-N-(4-iodo-2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625362
N-(4-bromo-2-methylphenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625575
5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625696
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004
2-amino-N-(2,5-dimethyl-4-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 103145462
5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625694
N-(2,5-dimethyl-4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 103145646
4-chloro-N-(2,4-dimethyl-5-nitrophenyl)pyridine-2-carboxamide
CID 115571996
4-amino-N-(2,5-dimethyl-4-nitrophenyl)benzamide
CID 103145399
N-(2-bromo-5-methylphenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 82757101

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 103145314) is 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NLIKCPCMUFWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c1-5-4-8(16(18)19)6(2)3-7(5)13-9(17)10-14-15-11(12)20-10/h3-4H,1-2H3,(H,13,17).
What are the key properties of 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 312.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 103145314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).