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

C15H15F2NO2S — CID 114360466

IUPAC2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2ccc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C15H15F2NO2S/c1-8(2)5-12-14(15(19)20)21-13(18-12)6-9-3-4-10(16)7-11(9)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyFRGCEWXYIYPENY-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.91
Rot. Bonds5

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

2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360466) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360466
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2ccc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C15H15F2NO2S/c1-8(2)5-12-14(15(19)20)21-13(18-12)6-9-3-4-10(16)7-11(9)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyFRGCEWXYIYPENY-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358700
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-thiazol-4-amine
CID 83108024
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919695
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360466) is 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(Cc2ccc(F)cc2F)sc1C(=O)O.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FRGCEWXYIYPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-8(2)5-12-14(15(19)20)21-13(18-12)6-9-3-4-10(16)7-11(9)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).