(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one

C18H10ClF2NOS — CID 8826944

IUPAC(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2NOS/c19-12-3-1-11(2-4-12)18-22-14(10-24-18)6-8-17(23)15-7-5-13(20)9-16(15)21/h1-10H/b8-6+
InChIKeyHEGFDSDSZABLCQ-SOFGYWHQSA-N
MW361.80 g/mol
LogP5.64
Rot. Bonds4

About (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 8826944) has the molecular formula C18H10ClF2NOS and a molecular weight of 361.80 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID8826944
Molecular FormulaC18H10ClF2NOS
Molecular Weight361.80 g/mol
Exact Mass361.01
IUPAC Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2NOS/c19-12-3-1-11(2-4-12)18-22-14(10-24-18)6-8-17(23)15-7-5-13(20)9-16(15)21/h1-10H/b8-6+
InChIKeyHEGFDSDSZABLCQ-SOFGYWHQSA-N
XLogP5.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.80
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one (CID 8826944) is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is HEGFDSDSZABLCQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H10ClF2NOS/c19-12-3-1-11(2-4-12)18-22-14(10-24-18)6-8-17(23)15-7-5-13(20)9-16(15)21/h1-10H/b8-6+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 361.80 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8826944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).