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

C19H20F3NO3S — CID 11977686

IUPAC2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-23-15(11-27-17)18(24)25/h6-8,11-12H,1-5,9-10H2,(H,24,25)
InChIKeyJJKYBYOZCRFNCS-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.41
Rot. Bonds6

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

2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11977686) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11977686
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-23-15(11-27-17)18(24)25/h6-8,11-12H,1-5,9-10H2,(H,24,25)
InChIKeyJJKYBYOZCRFNCS-UHFFFAOYSA-N
XLogP5.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[(3,5-Difluorophenyl)methoxy]-2-fluorophenyl]-1,3-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11977686) is 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1.
What is the InChIKey of 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JJKYBYOZCRFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-23-15(11-27-17)18(24)25/h6-8,11-12H,1-5,9-10H2,(H,24,25).
What are the key properties of 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11977686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).