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

C30H25NO3S2 — CID 6244801

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

(5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6244801) has the molecular formula C30H25NO3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6244801
• Molecular Formula: C30H25NO3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.13
• IUPAC Name: (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H25NO3S2/c1-2-33-27-17-22(18-28-29(32)31(30(35)36-28)19-21-9-4-3-5-10-21)15-16-26(27)34-20-24-13-8-12-23-11-6-7-14-25(23)24/h3-18H,2,19-20H2,1H3/b28-18-
• InChIKey: FXWIXMDLVNCYDN-VEILYXNESA-N
• XLogP: 7.22
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	7.22
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-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6244801) is (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12.

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

The InChIKey is FXWIXMDLVNCYDN-VEILYXNESA-N. The full InChI is InChI=1S/C30H25NO3S2/c1-2-33-27-17-22(18-28-29(32)31(30(35)36-28)19-21-9-4-3-5-10-21)15-16-26(27)34-20-24-13-8-12-23-11-6-7-14-25(23)24/h3-18H,2,19-20H2,1H3/b28-18-.

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

(5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 511.67 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6244801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).