(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17Cl2NO3S2 — CID 126351864

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

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351864) has the molecular formula C24H17Cl2NO3S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351864
• Molecular Formula: C24H17Cl2NO3S2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.00
• IUPAC Name: (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4Cl)c3)SC2=S)cc1Cl
• InChI: InChI=1S/C24H17Cl2NO3S2/c1-29-21-10-9-17(13-20(21)26)27-23(28)22(32-24(27)31)12-15-5-4-7-18(11-15)30-14-16-6-2-3-8-19(16)25/h2-13H,14H2,1H3/b22-12+
• InChIKey: LVIKXLCXAAOLHS-WSDLNYQXSA-N
• XLogP: 6.99
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351864) is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4Cl)c3)SC2=S)cc1Cl.

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

The InChIKey is LVIKXLCXAAOLHS-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17Cl2NO3S2/c1-29-21-10-9-17(13-20(21)26)27-23(28)22(32-24(27)31)12-15-5-4-7-18(11-15)30-14-16-6-2-3-8-19(16)25/h2-13H,14H2,1H3/b22-12+.

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

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 502.44 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).