(5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

C30H29N3OS — CID 126165433

About (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126165433) has the molecular formula C30H29N3OS and a molecular weight of 479.65 g/mol. Its IUPAC name is (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126165433
• Molecular Formula: C30H29N3OS
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.20
• IUPAC Name: (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H29N3OS/c1-21(2)33-20-24(26-11-7-8-12-27(26)33)19-28-29(34)32(18-17-23-9-5-4-6-10-23)30(35-28)31-25-15-13-22(3)14-16-25/h4-16,19-21H,17-18H2,1-3H3/b28-19+,31-30-
• InChIKey: VAQMCVDLBMQUGT-HQAJQCFLSA-N
• XLogP: 7.38
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 126165433) is (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2CCc2ccccc2)cc1.

What is the InChIKey of (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VAQMCVDLBMQUGT-HQAJQCFLSA-N. The full InChI is InChI=1S/C30H29N3OS/c1-21(2)33-20-24(26-11-7-8-12-27(26)33)19-28-29(34)32(18-17-23-9-5-4-6-10-23)30(35-28)31-25-15-13-22(3)14-16-25/h4-16,19-21H,17-18H2,1-3H3/b28-19+,31-30-.

What are the key properties of (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.65 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126165433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).