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'}

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Related Compounds

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CID 127051063
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CID 118712624
CID 127050452
CID 127050452
2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
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2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
2-(2-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623068
Ethyl 2-((4-(1,3-dithiolan-2-yl)phenoxy)methyl)thiazole-4-carboxylate
CID 2743916
(2E)-3-(2-((2-methyl-1,3-thiazol-4-yl)methoxy)phenyl)prop-2-enoic acid
CID 16227573
2-(2-Ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-[4-(Propan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 46065534
Methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 12991952

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).