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

C23H18N4OS2 — CID 3823002

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

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 3823002) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 5-(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-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3823002
• Molecular Formula: C23H18N4OS2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.09
• IUPAC Name: 5-(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(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12
• InChI: InChI=1S/C23H18N4OS2/c1-3-14-27-21(28)20(22-26(2)18-11-4-5-12-19(18)29-22)30-23(27)25-17-10-6-9-16-15(17)8-7-13-24-16/h3-13H,1,14H2,2H3/b22-20?,25-23+
• InChIKey: XHBNXJZTCBXPRU-XXUSLJSDSA-N
• XLogP: 5.39
• TPSA: 48.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	5.39
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-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 3823002) is 5-(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-(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-(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(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12.

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

The InChIKey is XHBNXJZTCBXPRU-XXUSLJSDSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-3-14-27-21(28)20(22-26(2)18-11-4-5-12-19(18)29-22)30-23(27)25-17-10-6-9-16-15(17)8-7-13-24-16/h3-13H,1,14H2,2H3/b22-20?,25-23+.

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

5-(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 430.56 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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 3823002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).