(5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H28N2O2S — CID 126131698

About (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126131698) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131698
• Molecular Formula: C30H28N2O2S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.19
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C30H28N2O2S/c33-29-28(35-30(34)32(29)19-21-8-2-1-3-9-21)17-25-20-31(27-13-7-6-12-26(25)27)18-22-14-15-23-10-4-5-11-24(23)16-22/h4-7,10-17,20-21H,1-3,8-9,18-19H2/b28-17+
• InChIKey: MFGUXNZCZGUJDP-OGLMXYFKSA-N
• XLogP: 7.46
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126131698) is (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1CC1CCCCC1.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MFGUXNZCZGUJDP-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H28N2O2S/c33-29-28(35-30(34)32(29)19-21-8-2-1-3-9-21)17-25-20-31(27-13-7-6-12-26(25)27)18-22-14-15-23-10-4-5-11-24(23)16-22/h4-7,10-17,20-21H,1-3,8-9,18-19H2/b28-17+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 480.63 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).