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

C30H29ClN4O2S2 — CID 4617730

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 4617730) has the molecular formula C30H29ClN4O2S2 and a molecular weight of 577.18 g/mol. Its IUPAC name is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• PubChem CID: 4617730
• Molecular Formula: C30H29ClN4O2S2
• Molecular Weight: 577.18 g/mol
• Exact Mass: 576.14
• IUPAC Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C30H29ClN4O2S2/c1-2-34-25-20-22(31)8-13-26(25)38-29(34)27-28(36)35(15-14-21-6-4-3-5-7-21)30(39-27)32-23-9-11-24(12-10-23)33-16-18-37-19-17-33/h3-13,20H,2,14-19H2,1H3/b29-27?,32-30-
• InChIKey: PEBDLUIDDAQOJS-RQAZMCEBSA-N
• XLogP: 6.78
• TPSA: 48.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.18
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 4617730) is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is PEBDLUIDDAQOJS-RQAZMCEBSA-N. The full InChI is InChI=1S/C30H29ClN4O2S2/c1-2-34-25-20-22(31)8-13-26(25)38-29(34)27-28(36)35(15-14-21-6-4-3-5-7-21)30(39-27)32-23-9-11-24(12-10-23)33-16-18-37-19-17-33/h3-13,20H,2,14-19H2,1H3/b29-27?,32-30-.

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 577.18 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-morpholin-4-ylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4617730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).