(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H13BrClNO3S2 — CID 126345463

IUPAC(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C22H13BrClNO3S2/c1-12(26)13-2-4-14(5-3-13)19-9-7-16(28-19)11-20-21(27)25(22(29)30-20)15-6-8-17(23)18(24)10-15/h2-11H,1H3/b20-11+
InChIKeyHKACSFIBZKXKPE-RGVLZGJSSA-N
MW518.84 g/mol
LogP6.97
Rot. Bonds4

About (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345463) has the molecular formula C22H13BrClNO3S2 and a molecular weight of 518.84 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345463
Molecular FormulaC22H13BrClNO3S2
Molecular Weight518.84 g/mol
Exact Mass516.92
IUPAC Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C22H13BrClNO3S2/c1-12(26)13-2-4-14(5-3-13)19-9-7-16(28-19)11-20-21(27)25(22(29)30-20)15-6-8-17(23)18(24)10-15/h2-11H,1H3/b20-11+
InChIKeyHKACSFIBZKXKPE-RGVLZGJSSA-N
XLogP6.97
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126334825
(5E)-3-(4-acetylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136452
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202825
(5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356933
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3122920
5-[5-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126345678
5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126339786
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 22211051
4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2859830
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355013

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345463) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)o2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HKACSFIBZKXKPE-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H13BrClNO3S2/c1-12(26)13-2-4-14(5-3-13)19-9-7-16(28-19)11-20-21(27)25(22(29)30-20)15-6-8-17(23)18(24)10-15/h2-11H,1H3/b20-11+.
What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.84 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).