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

C24H20N4O2S2 — CID 3843655

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

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 3843655) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3843655
• Molecular Formula: C24H20N4O2S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.10
• IUPAC Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N/c1cccc2ncccc12
• InChI: InChI=1S/C24H20N4O2S2/c1-4-13-28-22(29)21(23-27(2)19-14-15(30-3)10-11-20(19)31-23)32-24(28)26-18-9-5-8-17-16(18)7-6-12-25-17/h4-12,14H,1,13H2,2-3H3/b23-21?,26-24+
• InChIKey: PWCYSCQQVJFKAB-RAYJIRAGSA-N
• XLogP: 5.40
• TPSA: 58.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 3843655) is 5-(5-methoxy-3-methyl-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-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N/c1cccc2ncccc12.

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

The InChIKey is PWCYSCQQVJFKAB-RAYJIRAGSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-4-13-28-22(29)21(23-27(2)19-14-15(30-3)10-11-20(19)31-23)32-24(28)26-18-9-5-8-17-16(18)7-6-12-25-17/h4-12,14H,1,13H2,2-3H3/b23-21?,26-24+.

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

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3843655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).