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

C26H23N3O3S2 — CID 6128769

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

(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6128769) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)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-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6128769
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C26H23N3O3S2/c1-28-21-15-20(32-3)13-14-22(21)33-25(28)23-24(30)29(16-17-7-5-4-6-8-17)26(34-23)27-18-9-11-19(31-2)12-10-18/h4-15H,16H2,1-3H3/b25-23-,27-26-
• InChIKey: GJFSRMSEKOULSW-SCMILFJUSA-N
• XLogP: 5.88
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)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-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 6128769) is (5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is GJFSRMSEKOULSW-SCMILFJUSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-28-21-15-20(32-3)13-14-22(21)33-25(28)23-24(30)29(16-17-7-5-4-6-8-17)26(34-23)27-18-9-11-19(31-2)12-10-18/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-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 489.62 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6128769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).