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

C28H21NO3S2 — CID 126354697

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

(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354697) has the molecular formula C28H21NO3S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126354697
• Molecular Formula: C28H21NO3S2
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.10
• IUPAC Name: (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H21NO3S2/c1-31-25-16-20(14-15-24(25)32-18-19-8-3-2-4-9-19)17-26-27(30)29(28(33)34-26)23-13-7-11-21-10-5-6-12-22(21)23/h2-17H,18H2,1H3/b26-17-
• InChIKey: TVBIBKZCQWHZDB-ONUIUJJFSA-N
• XLogP: 6.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.83
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)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354697) is (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCc1ccccc1.

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

The InChIKey is TVBIBKZCQWHZDB-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H21NO3S2/c1-31-25-16-20(14-15-24(25)32-18-19-8-3-2-4-9-19)17-26-27(30)29(28(33)34-26)23-13-7-11-21-10-5-6-12-22(21)23/h2-17H,18H2,1H3/b26-17-.

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

(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.61 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).