2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

C14H14FNO2S — CID 113369833

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H14FNO2S/c1-14(2,13(17)18)11-8-19-12(16-11)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyNYBWJKDYZYZVSB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.24
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 113369833) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID113369833
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H14FNO2S/c1-14(2,13(17)18)11-8-19-12(16-11)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyNYBWJKDYZYZVSB-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-ol
CID 130501430
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 97337275
N-(1-amino-2-methylpropan-2-yl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119523102
(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119368491
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(2-hydroxypropyl)acetamide
CID 110907848
2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 99604658
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119501988
4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69142445
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 176901735
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde
CID 79817070

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 113369833) is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is NYBWJKDYZYZVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-14(2,13(17)18)11-8-19-12(16-11)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 113369833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).