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

C22H20ClN3O2S2 — CID 3793243

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

2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 3793243) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 3793243
• Molecular Formula: C22H20ClN3O2S2
• Molecular Weight: 458.01 g/mol
• Exact Mass: 457.07
• IUPAC Name: 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1
• InChI: InChI=1S/C22H20ClN3O2S2/c1-4-25-17-12-15(23)9-10-18(17)29-21(25)19-20(28)26(5-2)22(30-19)24-16-8-6-7-14(11-16)13(3)27/h6-12H,4-5H2,1-3H3/b21-19?,24-22-
• InChIKey: BFUUYAHMMMUDMC-IHCNEQHOSA-N
• XLogP: 5.93
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.01
LogP ≤ 5	5.93
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-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (CID 3793243) is 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1.

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

The InChIKey is BFUUYAHMMMUDMC-IHCNEQHOSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-4-25-17-12-15(23)9-10-18(17)29-21(25)19-20(28)26(5-2)22(30-19)24-16-8-6-7-14(11-16)13(3)27/h6-12H,4-5H2,1-3H3/b21-19?,24-22-.

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

2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 458.01 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylphenyl)imino-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3793243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).