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

C27H22ClN3O2S2 — CID 3710043

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

2-(4-acetylphenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 3710043) has the molecular formula C27H22ClN3O2S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 2-(4-acetylphenyl)imino-5-(5-chloro-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-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• PubChem CID: 3710043
• Molecular Formula: C27H22ClN3O2S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.08
• IUPAC Name: 2-(4-acetylphenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• SMILES: CC(=O)c1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C27H22ClN3O2S2/c1-17(32)19-8-11-21(12-9-19)29-27-31(15-14-18-6-4-3-5-7-18)25(33)24(35-27)26-30(2)22-16-20(28)10-13-23(22)34-26/h3-13,16H,14-15H2,1-2H3/b26-24?,29-27-
• InChIKey: CSDWQZNXLQQEJW-RFBASQMGSA-N
• XLogP: 6.76
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	6.76
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-methyl-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-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 3710043) is 2-(4-acetylphenyl)imino-5-(5-chloro-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-chloro-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-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is CC(=O)c1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is CSDWQZNXLQQEJW-RFBASQMGSA-N. The full InChI is InChI=1S/C27H22ClN3O2S2/c1-17(32)19-8-11-21(12-9-19)29-27-31(15-14-18-6-4-3-5-7-18)25(33)24(35-27)26-30(2)22-16-20(28)10-13-23(22)34-26/h3-13,16H,14-15H2,1-2H3/b26-24?,29-27-.

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

2-(4-acetylphenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 520.08 g/mol, XLogP of 6.76, 5 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-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).