3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

C30H25N3O2S2 — CID 5135346

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

3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (PubChem CID 5135346) has the molecular formula C30H25N3O2S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 5135346
• Molecular Formula: C30H25N3O2S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.14
• IUPAC Name: 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3cccc4ccccc34)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C30H25N3O2S2/c1-3-32-25-18-22(35-2)16-17-26(25)36-29(32)27-28(34)33(19-20-10-5-4-6-11-20)30(37-27)31-24-15-9-13-21-12-7-8-14-23(21)24/h4-18H,3,19H2,1-2H3/b29-27?,31-30-
• InChIKey: YFSBEXZIKWLJQK-VZYGRBMASA-N
• XLogP: 7.41
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	7.41
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-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (CID 5135346) is 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3cccc4ccccc34)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21.

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

The InChIKey is YFSBEXZIKWLJQK-VZYGRBMASA-N. The full InChI is InChI=1S/C30H25N3O2S2/c1-3-32-25-18-22(35-2)16-17-26(25)36-29(32)27-28(34)33(19-20-10-5-4-6-11-20)30(37-27)31-24-15-9-13-21-12-7-8-14-23(21)24/h4-18H,3,19H2,1-2H3/b29-27?,31-30-.

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

3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one has a molecular weight of 523.68 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5135346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).