5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

C26H23N3OS2 — CID 3636845

About 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3636845) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 3636845
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\C(C)c2ccccc2)c1
• InChI: InChI=1S/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23?,27-26-
• InChIKey: ICHOFGVAJRZUAC-ZUAQKOPXSA-N
• XLogP: 6.60
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.60
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 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (CID 3636845) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\C(C)c2ccccc2)c1.

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

The InChIKey is ICHOFGVAJRZUAC-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23?,27-26-.

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

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).