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

C15H15ClFNO2S — CID 114360366

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2cccc(Cl)c2F)sc1C(=O)O
InChIInChI=1S/C15H15ClFNO2S/c1-8(2)6-11-14(15(19)20)21-12(18-11)7-9-4-3-5-10(16)13(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyOQZALPRZIVITJC-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.42
Rot. Bonds5

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

2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360366) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360366
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2cccc(Cl)c2F)sc1C(=O)O
InChIInChI=1S/C15H15ClFNO2S/c1-8(2)6-11-14(15(19)20)21-12(18-11)7-9-4-3-5-10(16)13(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyOQZALPRZIVITJC-UHFFFAOYSA-N
XLogP4.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82802807
N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363886
2-[(3-chloro-2-fluorophenyl)methyl]-4-propan-2-yl-1,3-thiazole
CID 113415638
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363616
2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358700
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572
4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114360459

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360366) is 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(Cc2cccc(Cl)c2F)sc1C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OQZALPRZIVITJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-8(2)6-11-14(15(19)20)21-12(18-11)7-9-4-3-5-10(16)13(9)17/h3-5,8H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).