2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

C28H25N3O3S2 — CID 5143089

About 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 5143089) has the molecular formula C28H25N3O3S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• PubChem CID: 5143089
• Molecular Formula: C28H25N3O3S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C(C)=O)cc3)N(CCc3ccccc3)C1=O)S2
• InChI: InChI=1S/C28H25N3O3S2/c1-18(32)20-9-11-21(12-10-20)29-28-31(16-15-19-7-5-4-6-8-19)26(33)25(36-28)27-30(2)23-17-22(34-3)13-14-24(23)35-27/h4-14,17H,15-16H2,1-3H3/b27-25?,29-28-
• InChIKey: RQPMNJAOBYNOMU-FCYFMNRGSA-N
• XLogP: 6.11
• TPSA: 62.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	6.11
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 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 5143089) is 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C(C)=O)cc3)N(CCc3ccccc3)C1=O)S2.

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

The InChIKey is RQPMNJAOBYNOMU-FCYFMNRGSA-N. The full InChI is InChI=1S/C28H25N3O3S2/c1-18(32)20-9-11-21(12-10-20)29-28-31(16-15-19-7-5-4-6-8-19)26(33)25(36-28)27-30(2)23-17-22(34-3)13-14-24(23)35-27/h4-14,17H,15-16H2,1-3H3/b27-25?,29-28-.

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

2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 515.66 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5143089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).