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

C9H4Cl2N4O3S — CID 80625696

IUPAC5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nnc(Cl)s1
InChIInChI=1S/C9H4Cl2N4O3S/c10-5-3-4(15(17)18)1-2-6(5)12-7(16)8-13-14-9(11)19-8/h1-3H,(H,12,16)
InChIKeySVVDAGMBJRBOAZ-UHFFFAOYSA-N
MW319.13 g/mol
LogP3.01
Rot. Bonds3

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

5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625696) has the molecular formula C9H4Cl2N4O3S and a molecular weight of 319.13 g/mol. Its IUPAC name is 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625696
Molecular FormulaC9H4Cl2N4O3S
Molecular Weight319.13 g/mol
Exact Mass317.94
IUPAC Name5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nnc(Cl)s1
InChIInChI=1S/C9H4Cl2N4O3S/c10-5-3-4(15(17)18)1-2-6(5)12-7(16)8-13-14-9(11)19-8/h1-3H,(H,12,16)
InChIKeySVVDAGMBJRBOAZ-UHFFFAOYSA-N
XLogP3.01
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 53.01
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

5-amino-N-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617284
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(2-chloro-4-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23853374
5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 103145314
N-(2-chloro-4-nitrophenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962282
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009
5-chloro-N-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625838
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542
5-chloro-N-(2,4-dibromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80626097
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 80625696) is 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SVVDAGMBJRBOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N4O3S/c10-5-3-4(15(17)18)1-2-6(5)12-7(16)8-13-14-9(11)19-8/h1-3H,(H,12,16).
What are the key properties of 5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 319.13 g/mol, XLogP of 3.01, 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-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).