(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate

C21H14F4N2O3S — CID 24656471

IUPAC(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Oc2ccc(F)cc2)cs1
InChIInChI=1S/C21H14F4N2O3S/c1-13(28)27(17-4-2-3-14(11-17)21(23,24)25)20-26-16(12-31-20)7-10-19(29)30-18-8-5-15(22)6-9-18/h2-12H,1H3/b10-7+
InChIKeyFYWJACUTIRFHQZ-JXMROGBWSA-N
MW450.41 g/mol
LogP5.60
Rot. Bonds5

About (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate

(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 24656471) has the molecular formula C21H14F4N2O3S and a molecular weight of 450.41 g/mol. Its IUPAC name is (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID24656471
Molecular FormulaC21H14F4N2O3S
Molecular Weight450.41 g/mol
Exact Mass450.07
IUPAC Name(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Oc2ccc(F)cc2)cs1
InChIInChI=1S/C21H14F4N2O3S/c1-13(28)27(17-4-2-3-14(11-17)21(23,24)25)20-26-16(12-31-20)7-10-19(29)30-18-8-5-15(22)6-9-18/h2-12H,1H3/b10-7+
InChIKeyFYWJACUTIRFHQZ-JXMROGBWSA-N
XLogP5.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656467
(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656890
N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9180134
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
CID 166214639
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 18290514
3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
CID 24513280
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
CID 3684425
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 55751115
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (CID 24656471) is (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Oc2ccc(F)cc2)cs1.
What is the InChIKey of (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is FYWJACUTIRFHQZ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H14F4N2O3S/c1-13(28)27(17-4-2-3-14(11-17)21(23,24)25)20-26-16(12-31-20)7-10-19(29)30-18-8-5-15(22)6-9-18/h2-12H,1H3/b10-7+.
What are the key properties of (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 450.41 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 24656471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).