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

C27H20N2O3S2 — CID 126348030

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

(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348030) has the molecular formula C27H20N2O3S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348030
• Molecular Formula: C27H20N2O3S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.09
• IUPAC Name: (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCc1ccncc1
• InChI: InChI=1S/C27H20N2O3S2/c1-31-24-15-19(9-10-23(24)32-17-18-11-13-28-14-12-18)16-25-26(30)29(27(33)34-25)22-8-4-6-20-5-2-3-7-21(20)22/h2-16H,17H2,1H3/b25-16-
• InChIKey: COIPMSZXIQJVIN-XYGWBWBKSA-N
• XLogP: 6.23
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
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-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348030) is (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCc1ccncc1.

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

The InChIKey is COIPMSZXIQJVIN-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H20N2O3S2/c1-31-24-15-19(9-10-23(24)32-17-18-11-13-28-14-12-18)16-25-26(30)29(27(33)34-25)22-8-4-6-20-5-2-3-7-21(20)22/h2-16H,17H2,1H3/b25-16-.

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

(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.60 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).