3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid

C13H10F3NO3S — CID 103485252

IUPAC3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-4-1-8(2-5-10)12-17-9(7-21-12)3-6-11(18)19/h1-2,4-5,7H,3,6H2,(H,18,19)
InChIKeyZRCQUWIHZSHQMZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.73
Rot. Bonds5

About 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485252) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485252
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-4-1-8(2-5-10)12-17-9(7-21-12)3-6-11(18)19/h1-2,4-5,7H,3,6H2,(H,18,19)
InChIKeyZRCQUWIHZSHQMZ-UHFFFAOYSA-N
XLogP3.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 159985166
(2R)-2-phenyl-2-[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29134792
4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 29139479
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
N-tert-butyl-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333309
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid
CID 58937200
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159789278
3-[2-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propanoic acid
CID 170330476
5-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159430012

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid (CID 103485252) is 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ZRCQUWIHZSHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-4-1-8(2-5-10)12-17-9(7-21-12)3-6-11(18)19/h1-2,4-5,7H,3,6H2,(H,18,19).
What are the key properties of 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).