5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H8Cl4N2OS2 — CID 3548118

IUPAC5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)SC(=S)N1N=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H8Cl4N2OS2/c18-11-3-1-9(5-13(11)20)7-15-16(24)23(17(25)26-15)22-8-10-2-4-12(19)14(21)6-10/h1-8H
InChIKeyQLNRPUOTMYCBMV-UHFFFAOYSA-N
MW462.21 g/mol
LogP6.54
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3548118) has the molecular formula C17H8Cl4N2OS2 and a molecular weight of 462.21 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3548118
Molecular FormulaC17H8Cl4N2OS2
Molecular Weight462.21 g/mol
Exact Mass459.88
IUPAC Name5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)SC(=S)N1N=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H8Cl4N2OS2/c18-11-3-1-9(5-13(11)20)7-15-16(24)23(17(25)26-15)22-8-10-2-4-12(19)14(21)6-10/h1-8H
InChIKeyQLNRPUOTMYCBMV-UHFFFAOYSA-N
XLogP6.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.21
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312270
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
(5E)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713476
(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713498
(5Z)-3-[(2S)-butan-2-yl]-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131292
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4557056
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3548118) is 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Cl)c(Cl)c2)SC(=S)N1N=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QLNRPUOTMYCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl4N2OS2/c18-11-3-1-9(5-13(11)20)7-15-16(24)23(17(25)26-15)22-8-10-2-4-12(19)14(21)6-10/h1-8H.
What are the key properties of 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.21 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3548118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).