3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one

C29H24N4O3S3 — CID 3765069

About 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one

3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3765069) has the molecular formula C29H24N4O3S3 and a molecular weight of 572.74 g/mol. Its IUPAC name is 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3765069
• Molecular Formula: C29H24N4O3S3
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.10
• IUPAC Name: 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)C(=S)N3C)n(Cc3ccccc3)c1=O)S2
• InChI: InChI=1S/C29H24N4O3S3/c1-30-21-16-20(36-3)14-15-22(21)38-28(30)24-26(35)32(17-18-10-6-4-7-11-18)27(39-24)23-25(34)33(29(37)31(23)2)19-12-8-5-9-13-19/h4-16H,17H2,1-3H3
• InChIKey: UKMGBIRTRZRTPE-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 58.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', '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-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one (CID 3765069) is 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)C(=S)N3C)n(Cc3ccccc3)c1=O)S2.

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

The InChIKey is UKMGBIRTRZRTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S3/c1-30-21-16-20(36-3)14-15-22(21)38-28(30)24-26(35)32(17-18-10-6-4-7-11-18)27(39-24)23-25(34)33(29(37)31(23)2)19-12-8-5-9-13-19/h4-16H,17H2,1-3H3.

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

3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 572.74 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3765069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).