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

C21H14ClF3N2O3S — CID 24656467

IUPAC(4-chlorophenyl) (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(Cl)cc2)cs1
InChIInChI=1S/C21H14ClF3N2O3S/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+
InChIKeyZHVAGSFXFVJYBU-JXMROGBWSA-N
MW466.87 g/mol
LogP6.12
Rot. Bonds5

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

(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 24656467) has the molecular formula C21H14ClF3N2O3S and a molecular weight of 466.87 g/mol. Its IUPAC name is (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID24656467
Molecular FormulaC21H14ClF3N2O3S
Molecular Weight466.87 g/mol
Exact Mass466.04
IUPAC Name(4-chlorophenyl) (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(Cl)cc2)cs1
InChIInChI=1S/C21H14ClF3N2O3S/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+
InChIKeyZHVAGSFXFVJYBU-JXMROGBWSA-N
XLogP6.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (CID 24656467) is (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-chlorophenyl) (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(Cl)cc2)cs1.
What is the InChIKey of (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is ZHVAGSFXFVJYBU-JXMROGBWSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3S/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-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 466.87 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 24656467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).