2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid

C12H6ClFN2O4S — CID 66078534

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H6ClFN2O4S/c13-7-4-9(16(19)20)10(5-8(7)14)21-11-3-6(12(17)18)1-2-15-11/h1-5H,(H,17,18)
InChIKeyHPYLFZFVHYTIKT-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid

2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 66078534) has the molecular formula C12H6ClFN2O4S and a molecular weight of 328.71 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
PubChem CID66078534
Molecular FormulaC12H6ClFN2O4S
Molecular Weight328.71 g/mol
Exact Mass327.97
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H6ClFN2O4S/c13-7-4-9(16(19)20)10(5-8(7)14)21-11-3-6(12(17)18)1-2-15-11/h1-5H,(H,17,18)
InChIKeyHPYLFZFVHYTIKT-UHFFFAOYSA-N
XLogP3.63
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid (CID 66078534) is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is HPYLFZFVHYTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2O4S/c13-7-4-9(16(19)20)10(5-8(7)14)21-11-3-6(12(17)18)1-2-15-11/h1-5H,(H,17,18).
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 328.71 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 66078534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).