(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

C28H27N3OS — CID 59760772

About (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 59760772) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 59760772
• Molecular Formula: C28H27N3OS
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.19
• IUPAC Name: (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)S/C1=N\CCc1ccccc1
• InChI: InChI=1S/C28H27N3OS/c1-3-30-24-13-9-8-12-22(24)23-18-21(14-15-25(23)30)19-26-27(32)31(4-2)28(33-26)29-17-16-20-10-6-5-7-11-20/h5-15,18-19H,3-4,16-17H2,1-2H3/b26-19+,29-28-
• InChIKey: KYIPFPXUUNHIGN-HSHJPCDPSA-N
• XLogP: 6.35
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	6.35
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)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (CID 59760772) is (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)S/C1=N\CCc1ccccc1.

What is the InChIKey of (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The InChIKey is KYIPFPXUUNHIGN-HSHJPCDPSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-3-30-24-13-9-8-12-22(24)23-18-21(14-15-25(23)30)19-26-27(32)31(4-2)28(33-26)29-17-16-20-10-6-5-7-11-20/h5-15,18-19H,3-4,16-17H2,1-2H3/b26-19+,29-28-.

What are the key properties of (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 453.61 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 59760772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).