(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C12H11F2NO2S — CID 54060089

IUPAC(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C12H11F2NO2S/c1-12(11(16)17)6-18-10(15-12)4-7-2-8(13)5-9(14)3-7/h2-3,5H,4,6H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyLZBHUFUGJDSNHY-LBPRGKRZSA-N
MW271.29 g/mol
LogP2.50
Rot. Bonds3

About (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 54060089) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID54060089
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C12H11F2NO2S/c1-12(11(16)17)6-18-10(15-12)4-7-2-8(13)5-9(14)3-7/h2-3,5H,4,6H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyLZBHUFUGJDSNHY-LBPRGKRZSA-N
XLogP2.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
2-Phenylmethyl-4,5-dihydrothiazole-4-carboxylic acid
CID 25246418
Ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 22592438
2-[(3,5-Difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 22592480
2-(3,5-Difluorophenylmethyl)-4-carboxy-2-thiazoline
CID 22592487
methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 57191071
2-[2-(2-Fluorophenyl)ethyl]-4,5-dihydro-4-thiazolecarboxylic acid methyl ester
CID 68333409
Methyl 2-[2-(2,6-difluorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 68333412
2-(4-Fluoro-phenyl)-4-methyl-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 69463017
2-(4-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69463030

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 54060089) is (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@@]1(C(=O)O)CSC(Cc2cc(F)cc(F)c2)=N1.
What is the InChIKey of (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is LZBHUFUGJDSNHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-12(11(16)17)6-18-10(15-12)4-7-2-8(13)5-9(14)3-7/h2-3,5H,4,6H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 54060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).