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

C29H21Cl2NO3S2 — CID 126336990

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

(5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336990) has the molecular formula C29H21Cl2NO3S2 and a molecular weight of 566.53 g/mol. Its IUPAC name is (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336990
• Molecular Formula: C29H21Cl2NO3S2
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.03
• IUPAC Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C29H21Cl2NO3S2/c1-2-34-26-14-18(8-12-25(26)35-17-19-7-9-20-5-3-4-6-21(20)13-19)15-27-28(33)32(29(36)37-27)22-10-11-23(30)24(31)16-22/h3-16H,2,17H2,1H3/b27-15-
• InChIKey: MGKJTGKCAYPQJW-DICXZTSXSA-N
• XLogP: 8.53
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	8.53
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 (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336990) is (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1.

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

The InChIKey is MGKJTGKCAYPQJW-DICXZTSXSA-N. The full InChI is InChI=1S/C29H21Cl2NO3S2/c1-2-34-26-14-18(8-12-25(26)35-17-19-7-9-20-5-3-4-6-21(20)13-19)15-27-28(33)32(29(36)37-27)22-10-11-23(30)24(31)16-22/h3-16H,2,17H2,1H3/b27-15-.

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

(5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.53 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).