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

C19H11F6NO3S — CID 11977479

IUPAC2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C19H11F6NO3S/c20-12-6-14(22)13(21)4-10(12)7-29-16-2-1-11(19(23,24)25)3-9(16)5-17-26-15(8-30-17)18(27)28/h1-4,6,8H,5,7H2,(H,27,28)
InChIKeyITBLGTJZXBAPDB-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.45
Rot. Bonds6

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

2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11977479) has the molecular formula C19H11F6NO3S and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11977479
Molecular FormulaC19H11F6NO3S
Molecular Weight447.36 g/mol
Exact Mass447.04
IUPAC Name2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C19H11F6NO3S/c20-12-6-14(22)13(21)4-10(12)7-29-16-2-1-11(19(23,24)25)3-9(16)5-17-26-15(8-30-17)18(27)28/h1-4,6,8H,5,7H2,(H,27,28)
InChIKeyITBLGTJZXBAPDB-UHFFFAOYSA-N
XLogP5.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11977479) is 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ITBLGTJZXBAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6NO3S/c20-12-6-14(22)13(21)4-10(12)7-29-16-2-1-11(19(23,24)25)3-9(16)5-17-26-15(8-30-17)18(27)28/h1-4,6,8H,5,7H2,(H,27,28).
What are the key properties of 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 447.36 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11977479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).