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

C29H19N3O3S2 — CID 126211771

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

(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126211771) has the molecular formula C29H19N3O3S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126211771
• Molecular Formula: C29H19N3O3S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.09
• IUPAC Name: (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H19N3O3S2/c33-28-27(37-29(36)31(28)23-11-13-24(14-12-23)32(34)35)16-22-18-30(26-8-4-3-7-25(22)26)17-19-9-10-20-5-1-2-6-21(20)15-19/h1-16,18H,17H2/b27-16+
• InChIKey: PIFISPWONQBOQS-JVWAILMASA-N
• XLogP: 7.16
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	7.16
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126211771) is (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PIFISPWONQBOQS-JVWAILMASA-N. The full InChI is InChI=1S/C29H19N3O3S2/c33-28-27(37-29(36)31(28)23-11-13-24(14-12-23)32(34)35)16-22-18-30(26-8-4-3-7-25(22)26)17-19-9-10-20-5-1-2-6-21(20)15-19/h1-16,18H,17H2/b27-16+.

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

(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 521.62 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126211771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).