2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H10FNO2S — CID 171374375

IUPAC2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(F)cc1C1=NC(C(=O)O)CS1
InChIInChI=1S/C11H10FNO2S/c1-6-2-3-7(12)4-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyVKEKJJJYDANDIM-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.08
Rot. Bonds2

About 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374375) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374375
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(F)cc1C1=NC(C(=O)O)CS1
InChIInChI=1S/C11H10FNO2S/c1-6-2-3-7(12)4-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyVKEKJJJYDANDIM-UHFFFAOYSA-N
XLogP2.08
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374367
(4S)-2-(2-hydroxy-4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135967469
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374386
(4R)-2-(2-fluoro-6-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 169211856
(4R)-2-(4-fluoro-2-hydroxyanilino)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 53380109
2-(2-bromo-5-chlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374415
(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 139251051
(4S)-2-(6-methylquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90193131
2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374286
2-(5-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395624
(4S)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7032537

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374375) is 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Cc1ccc(F)cc1C1=NC(C(=O)O)CS1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKEKJJJYDANDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c1-6-2-3-7(12)4-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15).
What are the key properties of 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).