2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid

C16H16F3NO3S — CID 11977575

IUPAC2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(C(F)(F)F)cc1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H16F3NO3S/c1-2-3-6-23-13-5-4-11(16(17,18)19)7-10(13)8-14-20-12(9-24-14)15(21)22/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22)
InChIKeyCUJPMNYDACEHNJ-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.63
Rot. Bonds7

About 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11977575) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11977575
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(C(F)(F)F)cc1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H16F3NO3S/c1-2-3-6-23-13-5-4-11(16(17,18)19)7-10(13)8-14-20-12(9-24-14)15(21)22/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22)
InChIKeyCUJPMNYDACEHNJ-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11977575) is 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is CCCCOc1ccc(C(F)(F)F)cc1Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CUJPMNYDACEHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-2-3-6-23-13-5-4-11(16(17,18)19)7-10(13)8-14-20-12(9-24-14)15(21)22/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22).
What are the key properties of 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 359.37 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11977575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).