3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

C22H18N4OS2 — CID 3844778

About 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (PubChem CID 3844778) has the molecular formula C22H18N4OS2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3844778
• Molecular Formula: C22H18N4OS2
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.09
• IUPAC Name: 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1ccc2ncccc2c1
• InChI: InChI=1S/C22H18N4OS2/c1-3-26-20(27)19(21-25(2)17-8-4-5-9-18(17)28-21)29-22(26)24-15-10-11-16-14(13-15)7-6-12-23-16/h4-13H,3H2,1-2H3/b21-19?,24-22+
• InChIKey: XOMITWDDBSHNNB-PHYNDCCTSA-N
• XLogP: 5.23
• TPSA: 48.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	5.23
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 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (CID 3844778) is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1ccc2ncccc2c1.

What is the InChIKey of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?

The InChIKey is XOMITWDDBSHNNB-PHYNDCCTSA-N. The full InChI is InChI=1S/C22H18N4OS2/c1-3-26-20(27)19(21-25(2)17-8-4-5-9-18(17)28-21)29-22(26)24-15-10-11-16-14(13-15)7-6-12-23-16/h4-13H,3H2,1-2H3/b21-19?,24-22+.

What are the key properties of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one has a molecular weight of 418.55 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3844778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).