(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19Cl2NO2S2 — CID 27046856

About (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27046856) has the molecular formula C25H19Cl2NO2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 27046856
• Molecular Formula: C25H19Cl2NO2S2
• Molecular Weight: 500.47 g/mol
• Exact Mass: 499.02
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C25H19Cl2NO2S2/c1-16-6-8-17(9-7-16)14-28-24(29)23(32-25(28)31)13-18-10-11-22(21(27)12-18)30-15-19-4-2-3-5-20(19)26/h2-13H,14-15H2,1H3/b23-13-
• InChIKey: KTGRVAXLFMKTQX-QRVIBDJDSA-N
• XLogP: 7.28
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27046856) is (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(Cl)c3)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KTGRVAXLFMKTQX-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H19Cl2NO2S2/c1-16-6-8-17(9-7-16)14-28-24(29)23(32-25(28)31)13-18-10-11-22(21(27)12-18)30-15-19-4-2-3-5-20(19)26/h2-13H,14-15H2,1H3/b23-13-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.47 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27046856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).