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

C13H9BrO3S — CID 135570609

IUPAC(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccc(Br)cc2)SC1=O
InChIInChI=1S/C13H9BrO3S/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-
InChIKeyFDMGTQLYHOHKCL-POHAHGRESA-N
MW325.18 g/mol
LogP3.46
Rot. Bonds2

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

(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one (PubChem CID 135570609) has the molecular formula C13H9BrO3S and a molecular weight of 325.18 g/mol. Its IUPAC name is (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one.

Molecular Properties

Compound Name(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one
PubChem CID135570609
Molecular FormulaC13H9BrO3S
Molecular Weight325.18 g/mol
Exact Mass323.95
IUPAC Name(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccc(Br)cc2)SC1=O
InChIInChI=1S/C13H9BrO3S/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-
InChIKeyFDMGTQLYHOHKCL-POHAHGRESA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.46
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'}

Analyze (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ici 47776
CID 135570597
2(5H)-Thiophenone, 3-acetyl-5-benzylidene-4-hydroxy-
CID 135570603
(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
CID 136624741
(5Z)-3-acetyl-5-[(3-fluorophenyl)methylidene]-4-hydroxythiophen-2-one
CID 136209396
3-Acetyl-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophen-2-one
CID 137205393
(5E)-3-acetyl-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophen-2-one
CID 135438169
2-(4-Bromophenyl)-3-hydroxy-4-methylcarbonyl-2,5-dihydrothiophene
CID 44207042
3-(4-Bromophenyl)-2-methylsulfanylprop-2-enoic acid
CID 54271403
1-[5-(4-Bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone
CID 70832883
6-(4-Bromophenyl)-2-ethyl-3-sulfanylthiopyran-4-one
CID 88020008
4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one
CID 135736896
3-Acetyl-5-benzylidene-4-hydroxythiophen-2-one
CID 136267249

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one?
The IUPAC name of (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one (CID 135570609) is (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one.
What is the SMILES notation for (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one?
The canonical SMILES for (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one is CC(=O)C1=C(O)/C(=C/c2ccc(Br)cc2)SC1=O.
What is the InChIKey of (5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one?
The InChIKey is FDMGTQLYHOHKCL-POHAHGRESA-N. The full InChI is InChI=1S/C13H9BrO3S/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-bromophenyl)methylidene]-4-hydroxythiophen-2-one?
(5Z)-3-acetyl-5-[(4-bromophenyl)methylidene]-4-hydroxythiophen-2-one has a molecular weight of 325.18 g/mol, XLogP of 3.46, 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-bromophenyl)methylidene]-4-hydroxythiophen-2-one is sourced from PubChem (CID 135570609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).