5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid

C12H10FN3O4S — CID 103554746

IUPAC5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Sc2ccc(F)c(C(=O)O)c2)n1C
InChIInChI=1S/C12H10FN3O4S/c1-6-14-10(16(19)20)11(15(6)2)21-7-3-4-9(13)8(5-7)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyWGJVHSXDECBUCJ-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.63
Rot. Bonds4

About 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid

5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid (PubChem CID 103554746) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
PubChem CID103554746
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Sc2ccc(F)c(C(=O)O)c2)n1C
InChIInChI=1S/C12H10FN3O4S/c1-6-14-10(16(19)20)11(15(6)2)21-7-3-4-9(13)8(5-7)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyWGJVHSXDECBUCJ-UHFFFAOYSA-N
XLogP2.63
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.63
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-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid 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

6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
CID 103554730
2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
CID 103555167
2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
CID 103554742
2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
CID 113371807
2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
CID 107732493
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 18095296
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid (CID 103554746) is 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid is Cc1nc([N+](=O)[O-])c(Sc2ccc(F)c(C(=O)O)c2)n1C.
What is the InChIKey of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid?
The InChIKey is WGJVHSXDECBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-6-14-10(16(19)20)11(15(6)2)21-7-3-4-9(13)8(5-7)12(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid?
5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 103554746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).