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

C9H4ClFN4O3S — CID 80625004

IUPAC5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1nnc(Cl)s1
InChIInChI=1S/C9H4ClFN4O3S/c10-9-14-13-8(19-9)7(16)12-4-1-2-5(11)6(3-4)15(17)18/h1-3H,(H,12,16)
InChIKeyYEDRREPYSRVSTL-UHFFFAOYSA-N
MW302.67 g/mol
LogP2.49
Rot. Bonds3

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

5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625004) has the molecular formula C9H4ClFN4O3S and a molecular weight of 302.67 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625004
Molecular FormulaC9H4ClFN4O3S
Molecular Weight302.67 g/mol
Exact Mass301.97
IUPAC Name5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1nnc(Cl)s1
InChIInChI=1S/C9H4ClFN4O3S/c10-9-14-13-8(19-9)7(16)12-4-1-2-5(11)6(3-4)15(17)18/h1-3H,(H,12,16)
InChIKeyYEDRREPYSRVSTL-UHFFFAOYSA-N
XLogP2.49
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 52.49
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

3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
2,6-dichloro-N-(4-fluoro-3-nitrophenyl)pyridine-4-carboxamide
CID 60651052
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
6-bromo-N-(4-fluoro-3-nitrophenyl)pyridine-2-carboxamide
CID 103874165
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
4-chloro-N-(4-fluoro-3-nitrophenyl)-2-iodobenzamide
CID 38926215
5-chloro-N-(3-chloro-4-hydroxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 107679572
5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 103145314
N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889
5-chloro-N-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625838
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625696

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 80625004) is 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YEDRREPYSRVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFN4O3S/c10-9-14-13-8(19-9)7(16)12-4-1-2-5(11)6(3-4)15(17)18/h1-3H,(H,12,16).
What are the key properties of 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 302.67 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).