2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

C12H12FNO2S — CID 69464350

IUPAC2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(F)cc2)=NC1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,15,16)
InChIKeyFPXBJUKJASCWON-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 69464350) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID69464350
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(F)cc2)=NC1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,15,16)
InChIKeyFPXBJUKJASCWON-UHFFFAOYSA-N
XLogP2.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.55
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
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
2-[(4-Fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
CID 90865776
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
4-methyl-2-phenyl-4H-1,3-thiazol-5-one
CID 10943302
ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11470364
Ethyl 2-[2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807650
2-(4-Fluoro-phenyl)-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 11139202

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 69464350) is 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is CC1(C)SC(c2ccc(F)cc2)=NC1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is FPXBJUKJASCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 69464350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).