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

C28H21N3O2S2 — CID 3358408

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

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 3358408) has the molecular formula C28H21N3O2S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 3358408
• Molecular Formula: C28H21N3O2S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.11
• IUPAC Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3cccc4ccccc34)N(c3ccccc3)C1=O)S2
• InChI: InChI=1S/C28H21N3O2S2/c1-30-23-17-20(33-2)15-16-24(23)34-27(30)25-26(32)31(19-11-4-3-5-12-19)28(35-25)29-22-14-8-10-18-9-6-7-13-21(18)22/h3-17H,1-2H3/b27-25?,29-28-
• InChIKey: BDWBWRDETDVBEQ-FCYFMNRGSA-N
• XLogP: 7.03
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	7.03
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 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one (CID 3358408) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3cccc4ccccc34)N(c3ccccc3)C1=O)S2.

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

The InChIKey is BDWBWRDETDVBEQ-FCYFMNRGSA-N. The full InChI is InChI=1S/C28H21N3O2S2/c1-30-23-17-20(33-2)15-16-24(23)34-27(30)25-26(32)31(19-11-4-3-5-12-19)28(35-25)29-22-14-8-10-18-9-6-7-13-21(18)22/h3-17H,1-2H3/b27-25?,29-28-.

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

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 495.63 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3358408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).