(5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one

C27H27N3OS — CID 59304008

About (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 59304008) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 59304008
• Molecular Formula: C27H27N3OS
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.19
• IUPAC Name: (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc3c(c2)C2C=CC=CC2N3CC)S/C1=N\Cc1ccccc1
• InChI: InChI=1S/C27H27N3OS/c1-3-29-23-13-9-8-12-21(23)22-16-20(14-15-24(22)29)17-25-26(31)30(4-2)27(32-25)28-18-19-10-6-5-7-11-19/h5-17,21,23H,3-4,18H2,1-2H3/b25-17+,28-27-
• InChIKey: ZYLNWOALLNCJOP-FUQOYWQNSA-N
• XLogP: 5.60
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 59304008) is (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc3c(c2)C2C=CC=CC2N3CC)S/C1=N\Cc1ccccc1.

What is the InChIKey of (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZYLNWOALLNCJOP-FUQOYWQNSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-3-29-23-13-9-8-12-21(23)22-16-20(14-15-24(22)29)17-25-26(31)30(4-2)27(32-25)28-18-19-10-6-5-7-11-19/h5-17,21,23H,3-4,18H2,1-2H3/b25-17+,28-27-.

What are the key properties of (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-benzylimino-3-ethyl-5-[(9-ethyl-4b,8a-dihydrocarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59304008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).