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

C25H20BrN3O2S2 — CID 3824113

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

2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 3824113) has the molecular formula C25H20BrN3O2S2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3824113
• Molecular Formula: C25H20BrN3O2S2
• Molecular Weight: 538.49 g/mol
• Exact Mass: 537.02
• IUPAC Name: 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(Br)cc3)N(c3ccc(C)cc3)C1=O)S2
• InChI: InChI=1S/C25H20BrN3O2S2/c1-15-4-10-18(11-5-15)29-23(30)22(33-25(29)27-17-8-6-16(26)7-9-17)24-28(2)20-14-19(31-3)12-13-21(20)32-24/h4-14H,1-3H3/b24-22?,27-25-
• InChIKey: JPKAANJSQIKULY-HDUMSHITSA-N
• XLogP: 6.94
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	6.94
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 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 3824113) is 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(Br)cc3)N(c3ccc(C)cc3)C1=O)S2.

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

The InChIKey is JPKAANJSQIKULY-HDUMSHITSA-N. The full InChI is InChI=1S/C25H20BrN3O2S2/c1-15-4-10-18(11-5-15)29-23(30)22(33-25(29)27-17-8-6-16(26)7-9-17)24-28(2)20-14-19(31-3)12-13-21(20)32-24/h4-14H,1-3H3/b24-22?,27-25-.

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

2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 538.49 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3824113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).