(5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H16Cl2N2O3S2 — CID 58643212

About (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58643212) has the molecular formula C23H16Cl2N2O3S2 and a molecular weight of 503.43 g/mol. Its IUPAC name is (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58643212
• Molecular Formula: C23H16Cl2N2O3S2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.00
• IUPAC Name: (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)NC2=O)cc(-c2ccc(Cl)cc2Cl)c1OCc1ccccn1
• InChI: InChI=1S/C23H16Cl2N2O3S2/c1-29-19-9-13(10-20-22(28)27-23(31)32-20)8-17(16-6-5-14(24)11-18(16)25)21(19)30-12-15-4-2-3-7-26-15/h2-11H,12H2,1H3,(H,27,28,31)/b20-10-
• InChIKey: PNXAIRYNJMPSLT-JMIUGGIZSA-N
• XLogP: 6.13
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58643212) is (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)NC2=O)cc(-c2ccc(Cl)cc2Cl)c1OCc1ccccn1.

What is the InChIKey of (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PNXAIRYNJMPSLT-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3S2/c1-29-19-9-13(10-20-22(28)27-23(31)32-20)8-17(16-6-5-14(24)11-18(16)25)21(19)30-12-15-4-2-3-7-26-15/h2-11H,12H2,1H3,(H,27,28,31)/b20-10-.

What are the key properties of (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 503.43 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(2,4-dichlorophenyl)-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).