(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C26H23N3O2S2 — CID 6128771

About (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6128771) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6128771
• Molecular Formula: C26H23N3O2S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.12
• IUPAC Name: (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C1=O)S2
• InChI: InChI=1S/C26H23N3O2S2/c1-17-9-11-19(12-10-17)27-26-29(16-18-7-5-4-6-8-18)24(30)23(33-26)25-28(2)21-15-20(31-3)13-14-22(21)32-25/h4-15H,16H2,1-3H3/b25-23-,27-26-
• InChIKey: XDHMHZXQZKKDKS-SCMILFJUSA-N
• XLogP: 6.18
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.18
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 (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 6128771) is (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C1=O)S2.

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

The InChIKey is XDHMHZXQZKKDKS-SCMILFJUSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c1-17-9-11-19(12-10-17)27-26-29(16-18-7-5-4-6-8-18)24(30)23(33-26)25-28(2)21-15-20(31-3)13-14-22(21)32-25/h4-15H,16H2,1-3H3/b25-23-,27-26-.

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

(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 473.62 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6128771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).