(5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H26N2OS2 — CID 126207040

About (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126207040) has the molecular formula C29H26N2OS2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126207040
• Molecular Formula: C29H26N2OS2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.15
• IUPAC Name: (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C29H26N2OS2/c32-28-27(34-29(33)31(28)24-10-2-1-3-11-24)17-23-19-30(26-13-7-6-12-25(23)26)18-20-14-15-21-8-4-5-9-22(21)16-20/h4-9,12-17,19,24H,1-3,10-11,18H2/b27-17+
• InChIKey: JUCPZVCZQSWVKM-WPWMEQJKSA-N
• XLogP: 7.38
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126207040) is (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)SC(=S)N1C1CCCCC1.

What is the InChIKey of (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JUCPZVCZQSWVKM-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H26N2OS2/c32-28-27(34-29(33)31(28)24-10-2-1-3-11-24)17-23-19-30(26-13-7-6-12-25(23)26)18-20-14-15-21-8-4-5-9-22(21)16-20/h4-9,12-17,19,24H,1-3,10-11,18H2/b27-17+.

What are the key properties of (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.67 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).