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

C19H14F3NO3S — CID 11979190

IUPAC2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)n1
InChIInChI=1S/C19H14F3NO3S/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/h1-8,11H,9-10H2,(H,24,25)
InChIKeyCJIAZCISKAEQTG-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.03
Rot. Bonds6

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

2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11979190) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11979190
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)n1
InChIInChI=1S/C19H14F3NO3S/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/h1-8,11H,9-10H2,(H,24,25)
InChIKeyCJIAZCISKAEQTG-UHFFFAOYSA-N
XLogP5.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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US9556111, Table 1.4
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11979190) is 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-phenylmethoxy-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-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJIAZCISKAEQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/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/h1-8,11H,9-10H2,(H,24,25).
What are the key properties of 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11979190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).