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

C21H19BrClN3OS2 — CID 3786172

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

2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3786172) has the molecular formula C21H19BrClN3OS2 and a molecular weight of 508.89 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3786172
• Molecular Formula: C21H19BrClN3OS2
• Molecular Weight: 508.89 g/mol
• Exact Mass: 506.98
• IUPAC Name: 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Br)cc1
• InChI: InChI=1S/C21H19BrClN3OS2/c1-3-4-11-26-19(27)18(29-21(26)24-15-8-5-13(22)6-9-15)20-25(2)16-12-14(23)7-10-17(16)28-20/h5-10,12H,3-4,11H2,1-2H3/b20-18?,24-21-
• InChIKey: CALMVJOHAMSPAX-VKNMOEGYSA-N
• XLogP: 6.88
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	6.88
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 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3786172) is 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is CALMVJOHAMSPAX-VKNMOEGYSA-N. The full InChI is InChI=1S/C21H19BrClN3OS2/c1-3-4-11-26-19(27)18(29-21(26)24-15-8-5-13(22)6-9-15)20-25(2)16-12-14(23)7-10-17(16)28-20/h5-10,12H,3-4,11H2,1-2H3/b20-18?,24-21-.

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

2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 508.89 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imino-3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3786172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).