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

C22H14ClNO3S2 — CID 126351730

IUPAC(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C22H14ClNO3S2/c1-13(25)14-5-7-15(8-6-14)19-10-9-18(27-19)12-20-21(26)24(22(28)29-20)17-4-2-3-16(23)11-17/h2-12H,1H3/b20-12-
InChIKeyJXMDTPROEWXCCC-NDENLUEZSA-N
MW439.95 g/mol
LogP6.21
Rot. Bonds4

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

(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351730) has the molecular formula C22H14ClNO3S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351730
Molecular FormulaC22H14ClNO3S2
Molecular Weight439.95 g/mol
Exact Mass439.01
IUPAC Name(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C22H14ClNO3S2/c1-13(25)14-5-7-15(8-6-14)19-10-9-18(27-19)12-20-21(26)24(22(28)29-20)17-4-2-3-16(23)11-17/h2-12H,1H3/b20-12-
InChIKeyJXMDTPROEWXCCC-NDENLUEZSA-N
XLogP6.21
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.21
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

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345463
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
3-(3-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5228403
(5E)-3-(4-acetylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136452
methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2921854
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
(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)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355013
4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187634
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 21178646
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210075

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351730) is (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JXMDTPROEWXCCC-NDENLUEZSA-N. The full InChI is InChI=1S/C22H14ClNO3S2/c1-13(25)14-5-7-15(8-6-14)19-10-9-18(27-19)12-20-21(26)24(22(28)29-20)17-4-2-3-16(23)11-17/h2-12H,1H3/b20-12-.
What are the key properties of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.95 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).