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

C16H10ClNOS3 — CID 1238544

IUPAC(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNOS3/c17-11-5-7-12(8-6-11)21-13-4-2-1-3-10(13)9-14-15(19)18-16(20)22-14/h1-9H,(H,18,19,20)/b14-9+
InChIKeyYRZLXCJMKYAYHA-NTEUORMPSA-N
MW363.92 g/mol
LogP4.98
Rot. Bonds3

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

(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1238544) has the molecular formula C16H10ClNOS3 and a molecular weight of 363.92 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1238544
Molecular FormulaC16H10ClNOS3
Molecular Weight363.92 g/mol
Exact Mass362.96
IUPAC Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNOS3/c17-11-5-7-12(8-6-11)21-13-4-2-1-3-10(13)9-14-15(19)18-16(20)22-14/h1-9H,(H,18,19,20)/b14-9+
InChIKeyYRZLXCJMKYAYHA-NTEUORMPSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2747648
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 684943
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260634
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
CID 139661591
(5Z)-5-[[5-(oxidoamino)-2-phenylsulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143271271
(5E)-5-[(3-chloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580024
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
5-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905174
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17101170

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1238544) is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YRZLXCJMKYAYHA-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10ClNOS3/c17-11-5-7-12(8-6-11)21-13-4-2-1-3-10(13)9-14-15(19)18-16(20)22-14/h1-9H,(H,18,19,20)/b14-9+.
What are the key properties of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 363.92 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1238544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).