(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one

C13H9ClO3S — CID 135570605

IUPAC(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccc(Cl)cc2)SC1=O
InChIInChI=1S/C13H9ClO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-2-4-9(14)5-3-8/h2-6,16H,1H3/b10-6-
InChIKeyWTXYKMIKRLWNCE-POHAHGRESA-N
MW280.73 g/mol
LogP3.36
Rot. Bonds2

About (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one

(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one (PubChem CID 135570605) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one.

Molecular Properties

Compound Name(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one
PubChem CID135570605
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccc(Cl)cc2)SC1=O
InChIInChI=1S/C13H9ClO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-2-4-9(14)5-3-8/h2-6,16H,1H3/b10-6-
InChIKeyWTXYKMIKRLWNCE-POHAHGRESA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one?
The IUPAC name of (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one (CID 135570605) is (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one.
What is the SMILES notation for (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one?
The canonical SMILES for (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one is CC(=O)C1=C(O)/C(=C/c2ccc(Cl)cc2)SC1=O.
What is the InChIKey of (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one?
The InChIKey is WTXYKMIKRLWNCE-POHAHGRESA-N. The full InChI is InChI=1S/C13H9ClO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-2-4-9(14)5-3-8/h2-6,16H,1H3/b10-6-.
What are the key properties of (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one?
(5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one has a molecular weight of 280.73 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-acetyl-5-[(4-chlorophenyl)methylidene]-4-hydroxythiophen-2-one is sourced from PubChem (CID 135570605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).