2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

C11H8FNO2S2 — CID 106698607

IUPAC2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nccs2)cc1F
InChIInChI=1S/C11H8FNO2S2/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyJVPJHUFMLUWCHK-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.27
Rot. Bonds4

About 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 106698607) has the molecular formula C11H8FNO2S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID106698607
Molecular FormulaC11H8FNO2S2
Molecular Weight269.32 g/mol
Exact Mass269.00
IUPAC Name2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nccs2)cc1F
InChIInChI=1S/C11H8FNO2S2/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyJVPJHUFMLUWCHK-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic 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

2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
2-amino-4-(1,3-thiazol-2-ylsulfanylmethyl)phenol
CID 61219884
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
5-(1,3-thiazol-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397335
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61218917
6-(1,3-thiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903496
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (CID 106698607) is 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2nccs2)cc1F.
What is the InChIKey of 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is JVPJHUFMLUWCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S2/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15).
What are the key properties of 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106698607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).