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

C28H24ClN3O2S2 — CID 3778173

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

2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 3778173) has the molecular formula C28H24ClN3O2S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• PubChem CID: 3778173
• Molecular Formula: C28H24ClN3O2S2
• Molecular Weight: 534.11 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(C(C)=O)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C28H24ClN3O2S2/c1-3-31-23-17-21(29)11-14-24(23)35-27(31)25-26(34)32(16-15-19-7-5-4-6-8-19)28(36-25)30-22-12-9-20(10-13-22)18(2)33/h4-14,17H,3,15-16H2,1-2H3/b27-25?,30-28-
• InChIKey: XXTQIRFCHQLVJS-ATYUZXEASA-N
• XLogP: 7.15
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.11
LogP ≤ 5	7.15
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 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 3778173) is 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-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-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(C(C)=O)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is XXTQIRFCHQLVJS-ATYUZXEASA-N. The full InChI is InChI=1S/C28H24ClN3O2S2/c1-3-31-23-17-21(29)11-14-24(23)35-27(31)25-26(34)32(16-15-19-7-5-4-6-8-19)28(36-25)30-22-12-9-20(10-13-22)18(2)33/h4-14,17H,3,15-16H2,1-2H3/b27-25?,30-28-.

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

2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 534.11 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3778173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).