3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid

C15H13F3N2O3S — CID 174600822

IUPAC3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid
SMILESCC(C(=O)CC(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-8(11(21)6-13(22)23)9-2-4-10(5-3-9)19-14-20-12(7-24-14)15(16,17)18/h2-5,7-8H,6H2,1H3,(H,19,20)(H,22,23)
InChIKeyRHBNSXIKWAVKHF-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.05
Rot. Bonds6

About 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid

3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid (PubChem CID 174600822) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid
PubChem CID174600822
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid
SMILESCC(C(=O)CC(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-8(11(21)6-13(22)23)9-2-4-10(5-3-9)19-14-20-12(7-24-14)15(16,17)18/h2-5,7-8H,6H2,1H3,(H,19,20)(H,22,23)
InChIKeyRHBNSXIKWAVKHF-UHFFFAOYSA-N
XLogP4.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Butyl-phenylamino)-thiazol-4-yl]-acetic acid
CID 3611794
2-[(4-Isopropylphenylamino)thiazol-4-yl]acetic acid
CID 7066096
DF2755A
CID 45110932
2-[2-(4-Tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 80575484
2-[2-(4-Butan-2-ylanilino)-1,3-thiazol-4-yl]acetic acid
CID 137648031
2-[2-(4-Butylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 137659302
2-[4-[[2-(2-Amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 118753498
Mirabegron (m8)
CID 62799987
{2-[4-(Trifluoromethyl)anilino]-1,3-thiazol-4-yl}acetic acid
CID 16035118
2-(2-((3-(Trifluoromethyl)phenyl)amino)thiazol-4-yl)acetic acid
CID 9154794
2-Methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
CID 45110930
2-(4-((4-(4-(Trifluoromethyl)phenyl)thiazol-2-yl)amino)phenyl)acetic acid
CID 177846965

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid?
The IUPAC name of 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid (CID 174600822) is 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid?
The canonical SMILES for 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid is CC(C(=O)CC(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid?
The InChIKey is RHBNSXIKWAVKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-8(11(21)6-13(22)23)9-2-4-10(5-3-9)19-14-20-12(7-24-14)15(16,17)18/h2-5,7-8H,6H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid?
3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid has a molecular weight of 358.34 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 174600822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).