(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid

C21H16F3NO3S — CID 22728016

IUPAC(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-9-2-14(3-10-17)4-11-19(26)27)29-20(25-13)15-5-7-16(8-6-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/b11-4+
InChIKeyPGYWPTHKZVLZTD-NYYWCZLTSA-N
MW419.42 g/mol
LogP5.81
Rot. Bonds6

About (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 22728016) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
PubChem CID22728016
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-9-2-14(3-10-17)4-11-19(26)27)29-20(25-13)15-5-7-16(8-6-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/b11-4+
InChIKeyPGYWPTHKZVLZTD-NYYWCZLTSA-N
XLogP5.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid (CID 22728016) is (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is PGYWPTHKZVLZTD-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-9-2-14(3-10-17)4-11-19(26)27)29-20(25-13)15-5-7-16(8-6-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/b11-4+.
What are the key properties of (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 419.42 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).