(5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C22H23N3OS2 — CID 3098322

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

(5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3098322) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3098322
• Molecular Formula: C22H23N3OS2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.13
• IUPAC Name: (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(C)ccc1C
• InChI: InChI=1S/C22H23N3OS2/c1-5-24-17-9-7-8-10-18(17)27-21(24)19-20(26)25(6-2)22(28-19)23-16-13-14(3)11-12-15(16)4/h7-13H,5-6H2,1-4H3/b21-19-,23-22-
• InChIKey: DVZZBEGQNABMEQ-BEIQUOEZSA-N
• XLogP: 5.69
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	5.69
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 (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3098322) is (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(C)ccc1C.

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

The InChIKey is DVZZBEGQNABMEQ-BEIQUOEZSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-5-24-17-9-7-8-10-18(17)27-21(24)19-20(26)25(6-2)22(28-19)23-16-13-14(3)11-12-15(16)4/h7-13H,5-6H2,1-4H3/b21-19-,23-22-.

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

(5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 409.58 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3098322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).