2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H14FNO2S2 — CID 114359820

IUPAC2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCSc1cccc(F)c1-c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H14FNO2S2/c1-7(2)11-12(14(17)18)20-13(16-11)10-8(15)5-4-6-9(10)19-3/h4-7H,1-3H3,(H,17,18)
InChIKeyQVFKCKWLMOPGRS-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.49
Rot. Bonds4

About 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359820) has the molecular formula C14H14FNO2S2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359820
Molecular FormulaC14H14FNO2S2
Molecular Weight311.40 g/mol
Exact Mass311.04
IUPAC Name2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCSc1cccc(F)c1-c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H14FNO2S2/c1-7(2)11-12(14(17)18)20-13(16-11)10-8(15)5-4-6-9(10)19-3/h4-7H,1-3H3,(H,17,18)
InChIKeyQVFKCKWLMOPGRS-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(2-ethylsulfanyl-6-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 104838329
2-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359800
2-(2-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392561
2-[4-(difluoromethoxy)phenyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360741
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866
3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485544
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359875
2-(N-ethyl-3-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396688
2-imidazo[1,2-a]pyridin-2-yl-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360697
2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393052
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359820) is 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CSc1cccc(F)c1-c1nc(C(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QVFKCKWLMOPGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S2/c1-7(2)11-12(14(17)18)20-13(16-11)10-8(15)5-4-6-9(10)19-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).