5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid

C12H10FNO2S2 — CID 63293267

IUPAC5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1csc(SCc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C12H10FNO2S2/c1-7-5-17-12(14-7)18-6-8-2-3-9(13)4-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLAKFZKWBRCGWGE-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.58
Rot. Bonds4

About 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid

5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 63293267) has the molecular formula C12H10FNO2S2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID63293267
Molecular FormulaC12H10FNO2S2
Molecular Weight283.35 g/mol
Exact Mass283.01
IUPAC Name5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1csc(SCc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C12H10FNO2S2/c1-7-5-17-12(14-7)18-6-8-2-3-9(13)4-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLAKFZKWBRCGWGE-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 63289440
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 134065458
1-(3-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 43226524
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 115298178
5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293008
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
5-fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
N-(2-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532898
N-(4-methyl-1,3-thiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26362259
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid (CID 63293267) is 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid is Cc1csc(SCc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is LAKFZKWBRCGWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S2/c1-7-5-17-12(14-7)18-6-8-2-3-9(13)4-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 63293267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).