3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C22H22ClN3OS2 — CID 4553993

About 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4553993) has the molecular formula C22H22ClN3OS2 and a molecular weight of 444.03 g/mol. Its IUPAC name is 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4553993
• Molecular Formula: C22H22ClN3OS2
• Molecular Weight: 444.03 g/mol
• Exact Mass: 443.09
• IUPAC Name: 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C22H22ClN3OS2/c1-4-5-12-26-20(27)19(29-22(26)24-16-9-6-14(2)7-10-16)21-25(3)17-13-15(23)8-11-18(17)28-21/h6-11,13H,4-5,12H2,1-3H3/b21-19?,24-22-
• InChIKey: NJJUIYSQGVOAJM-IHCNEQHOSA-N
• XLogP: 6.42
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.03
LogP ≤ 5	6.42
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 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 4553993) is 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is NJJUIYSQGVOAJM-IHCNEQHOSA-N. The full InChI is InChI=1S/C22H22ClN3OS2/c1-4-5-12-26-20(27)19(29-22(26)24-16-9-6-14(2)7-10-16)21-25(3)17-13-15(23)8-11-18(17)28-21/h6-11,13H,4-5,12H2,1-3H3/b21-19?,24-22-.

What are the key properties of 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 444.03 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4553993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).