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

C15H11F3N2O3S — CID 2513489

IUPAC(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C15H11F3N2O3S/c1-9(21)20(12-4-2-3-10(7-12)15(16,17)18)14-19-11(8-24-14)5-6-13(22)23/h2-8H,1H3,(H,22,23)/b6-5+
InChIKeyXMCXTGRBAIZQCC-AATRIKPKSA-N
MW356.33 g/mol
LogP3.94
Rot. Bonds4

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

(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 2513489) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID2513489
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C15H11F3N2O3S/c1-9(21)20(12-4-2-3-10(7-12)15(16,17)18)14-19-11(8-24-14)5-6-13(22)23/h2-8H,1H3,(H,22,23)/b6-5+
InChIKeyXMCXTGRBAIZQCC-AATRIKPKSA-N
XLogP3.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.94
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-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 2513489) is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is XMCXTGRBAIZQCC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-9(21)20(12-4-2-3-10(7-12)15(16,17)18)14-19-11(8-24-14)5-6-13(22)23/h2-8H,1H3,(H,22,23)/b6-5+.
What are the key properties of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 356.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2513489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).