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

C11H8FNO2S2 — CID 55100048

IUPAC3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1csc(Sc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C11H8FNO2S2/c1-6-5-16-11(13-6)17-9-7(10(14)15)3-2-4-8(9)12/h2-5H,1H3,(H,14,15)
InChIKeyHEJHSBDSMLGULL-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.44
Rot. Bonds3

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

3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 55100048) has the molecular formula C11H8FNO2S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
PubChem CID55100048
Molecular FormulaC11H8FNO2S2
Molecular Weight269.32 g/mol
Exact Mass269.00
IUPAC Name3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1csc(Sc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C11H8FNO2S2/c1-6-5-16-11(13-6)17-9-7(10(14)15)3-2-4-8(9)12/h2-5H,1H3,(H,14,15)
InChIKeyHEJHSBDSMLGULL-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 107282647
2-(4-methyl-1,3-thiazole-2-carbonyl)benzoic acid
CID 66731461
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
CID 81497746
3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
CID 62648414
(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 51682202
1-(3-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 43226524
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588
ethane;2-fluorobenzoic acid
CID 91182768
2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 43166625
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 116692221
4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072098

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (CID 55100048) is 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is Cc1csc(Sc2c(F)cccc2C(=O)O)n1.
What is the InChIKey of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is HEJHSBDSMLGULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S2/c1-6-5-16-11(13-6)17-9-7(10(14)15)3-2-4-8(9)12/h2-5H,1H3,(H,14,15).
What are the key properties of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 55100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).