4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C12H9ClFNO2S — CID 70919695

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2Cl)c(C(=O)O)s1
InChIInChI=1S/C12H9ClFNO2S/c1-6-15-10(11(18-6)12(16)17)4-7-2-3-8(14)5-9(7)13/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyODOAVOFZXGNGEI-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.53
Rot. Bonds3

About 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70919695) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70919695
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2Cl)c(C(=O)O)s1
InChIInChI=1S/C12H9ClFNO2S/c1-6-15-10(11(18-6)12(16)17)4-7-2-3-8(14)5-9(7)13/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyODOAVOFZXGNGEI-UHFFFAOYSA-N
XLogP3.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 63036011
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
1-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethanone
CID 63036168
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
1-(2-chloro-4-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62796856
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 70919695) is 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Cc2ccc(F)cc2Cl)c(C(=O)O)s1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ODOAVOFZXGNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c1-6-15-10(11(18-6)12(16)17)4-7-2-3-8(14)5-9(7)13/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70919695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).