3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

C23H25N3O2S2 — CID 3828015

About 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3828015) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 3828015
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2CC)S/C1=N\C(C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2S2/c1-5-25-18-14-17(28-4)12-13-19(18)29-22(25)20-21(27)26(6-2)23(30-20)24-15(3)16-10-8-7-9-11-16/h7-15H,5-6H2,1-4H3/b22-20?,24-23-
• InChIKey: WHBAUJFADSQSAI-PBGZBGERSA-N
• XLogP: 5.51
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (CID 3828015) is 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2CC)S/C1=N\C(C)c1ccccc1.

What is the InChIKey of 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The InChIKey is WHBAUJFADSQSAI-PBGZBGERSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-5-25-18-14-17(28-4)12-13-19(18)29-22(25)20-21(27)26(6-2)23(30-20)24-15(3)16-10-8-7-9-11-16/h7-15H,5-6H2,1-4H3/b22-20?,24-23-.

What are the key properties of 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 439.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).