3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one

C33H27N3O2S2 — CID 3254037

About 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one

3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 3254037) has the molecular formula C33H27N3O2S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 3254037
• Molecular Formula: C33H27N3O2S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C=Cc4ccccc4)cc3)N(Cc3ccccc3)C1=O)S2
• InChI: InChI=1S/C33H27N3O2S2/c1-35-28-21-27(38-2)19-20-29(28)39-32(35)30-31(37)36(22-25-11-7-4-8-12-25)33(40-30)34-26-17-15-24(16-18-26)14-13-23-9-5-3-6-10-23/h3-21H,22H2,1-2H3/b14-13?,32-30?,34-33-
• InChIKey: JAEICQBCOWZQCQ-ZDOXFPAISA-N
• XLogP: 8.04
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	8.04
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one (CID 3254037) is 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C=Cc4ccccc4)cc3)N(Cc3ccccc3)C1=O)S2.

What is the InChIKey of 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is JAEICQBCOWZQCQ-ZDOXFPAISA-N. The full InChI is InChI=1S/C33H27N3O2S2/c1-35-28-21-27(38-2)19-20-29(28)39-32(35)30-31(37)36(22-25-11-7-4-8-12-25)33(40-30)34-26-17-15-24(16-18-26)14-13-23-9-5-3-6-10-23/h3-21H,22H2,1-2H3/b14-13?,32-30?,34-33-.

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

3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 561.73 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3254037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).