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

C26H22ClN3OS2 — CID 3777309

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3777309) has the molecular formula C26H22ClN3OS2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3777309
• Molecular Formula: C26H22ClN3OS2
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.09
• IUPAC Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C26H22ClN3OS2/c1-2-29-21-17-19(27)13-14-22(21)32-25(29)23-24(31)30(16-15-18-9-5-3-6-10-18)26(33-23)28-20-11-7-4-8-12-20/h3-14,17H,2,15-16H2,1H3/b25-23?,28-26-
• InChIKey: MREZVDUAAHWJPA-GMZUEUANSA-N
• XLogP: 6.95
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 3777309) is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is MREZVDUAAHWJPA-GMZUEUANSA-N. The full InChI is InChI=1S/C26H22ClN3OS2/c1-2-29-21-17-19(27)13-14-22(21)32-25(29)23-24(31)30(16-15-18-9-5-3-6-10-18)26(33-23)28-20-11-7-4-8-12-20/h3-14,17H,2,15-16H2,1H3/b25-23?,28-26-.

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 492.07 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3777309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).