N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine

C36H26N4S2 — CID 2197901

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine (PubChem CID 2197901) has the molecular formula C36H26N4S2 and a molecular weight of 578.77 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
• PubChem CID: 2197901
• Molecular Formula: C36H26N4S2
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.16
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
• SMILES: Cc1ccc2nc(-c3ccc(/N=C/c4ccc(/C=N/c5ccc(-c6nc7ccc(C)cc7s6)cc5)cc4)cc3)sc2c1
• InChI: InChI=1S/C36H26N4S2/c1-23-3-17-31-33(19-23)41-35(39-31)27-9-13-29(14-10-27)37-21-25-5-7-26(8-6-25)22-38-30-15-11-28(12-16-30)36-40-32-18-4-24(2)20-34(32)42-36/h3-22H,1-2H3/b37-21+,38-22+
• InChIKey: NEHXXPMVDHBSHR-DITNJDIQSA-N
• XLogP: 10.36
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine?

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine (CID 2197901) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine.

What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine?

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine is Cc1ccc2nc(-c3ccc(/N=C/c4ccc(/C=N/c5ccc(-c6nc7ccc(C)cc7s6)cc5)cc4)cc3)sc2c1.

What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine?

The InChIKey is NEHXXPMVDHBSHR-DITNJDIQSA-N. The full InChI is InChI=1S/C36H26N4S2/c1-23-3-17-31-33(19-23)41-35(39-31)27-9-13-29(14-10-27)37-21-25-5-7-26(8-6-25)22-38-30-15-11-28(12-16-30)36-40-32-18-4-24(2)20-34(32)42-36/h3-22H,1-2H3/b37-21+,38-22+.

What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine?

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine has a molecular weight of 578.77 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine is sourced from PubChem (CID 2197901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).