5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one

C24H20N4OS2 — CID 3719969

About 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 3719969) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3719969
• Molecular Formula: C24H20N4OS2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.11
• IUPAC Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N/c1cccc2ncccc12
• InChI: InChI=1S/C24H20N4OS2/c1-3-15-28-22(29)21(23-27(4-2)19-12-5-6-13-20(19)30-23)31-24(28)26-18-11-7-10-17-16(18)9-8-14-25-17/h3,5-14H,1,4,15H2,2H3/b23-21?,26-24+
• InChIKey: POVZPZQTLHCKRU-RAYJIRAGSA-N
• XLogP: 5.78
• TPSA: 48.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 3719969) is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N/c1cccc2ncccc12.

What is the InChIKey of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The InChIKey is POVZPZQTLHCKRU-RAYJIRAGSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-3-15-28-22(29)21(23-27(4-2)19-12-5-6-13-20(19)30-23)31-24(28)26-18-11-7-10-17-16(18)9-8-14-25-17/h3,5-14H,1,4,15H2,2H3/b23-21?,26-24+.

What are the key properties of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one has a molecular weight of 444.59 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3719969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).