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

C17H9Cl2NO2S2 — CID 6153402

IUPAC(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H9Cl2NO2S2/c18-12-5-1-10(2-6-12)9-14-16(22)20(17(23)24-14)15(21)11-3-7-13(19)8-4-11/h1-9H/b14-9-
InChIKeyXEDQPSLCXLEDGV-ZROIWOOFSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds2

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

(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6153402) has the molecular formula C17H9Cl2NO2S2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6153402
Molecular FormulaC17H9Cl2NO2S2
Molecular Weight394.30 g/mol
Exact Mass392.95
IUPAC Name(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H9Cl2NO2S2/c18-12-5-1-10(2-6-12)9-14-16(22)20(17(23)24-14)15(21)11-3-7-13(19)8-4-11/h1-9H/b14-9-
InChIKeyXEDQPSLCXLEDGV-ZROIWOOFSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 569929
5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132384
N-acetyl-N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6374180
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132400
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 571528
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6153402) is (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XEDQPSLCXLEDGV-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H9Cl2NO2S2/c18-12-5-1-10(2-6-12)9-14-16(22)20(17(23)24-14)15(21)11-3-7-13(19)8-4-11/h1-9H/b14-9-.
What are the key properties of (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.30 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6153402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).