(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H27N3O2S — CID 126245095

About (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126245095) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126245095
• Molecular Formula: C25H27N3O2S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.18
• IUPAC Name: (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)n1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)c2ccccc21
• InChI: InChI=1S/C25H27N3O2S/c1-5-17(3)28-16-18(21-9-7-8-10-22(21)28)15-23-24(29)27(6-2)25(31-23)26-19-11-13-20(30-4)14-12-19/h7-17H,5-6H2,1-4H3/b23-15+,26-25-/t17-/m0/s1
• InChIKey: MCUDAHQPKPQOFY-ZUTMNQQBSA-N
• XLogP: 6.24
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126245095) is (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CC[C@H](C)n1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)c2ccccc21.

What is the InChIKey of (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is MCUDAHQPKPQOFY-ZUTMNQQBSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-5-17(3)28-16-18(21-9-7-8-10-22(21)28)15-23-24(29)27(6-2)25(31-23)26-19-11-13-20(30-4)14-12-19/h7-17H,5-6H2,1-4H3/b23-15+,26-25-/t17-/m0/s1.

What are the key properties of (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 433.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126245095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).