1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine

C29H24ClN3OS2 — CID 139219777

About 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine

1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine (PubChem CID 139219777) has the molecular formula C29H24ClN3OS2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine
• PubChem CID: 139219777
• Molecular Formula: C29H24ClN3OS2
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.10
• IUPAC Name: 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine
• SMILES: COc1ccc(Cc2nc(-c3ccc(/N=C/c4sc(Cc5ccc(Cl)cc5)nc4C)cc3)cs2)cc1
• InChI: InChI=1S/C29H24ClN3OS2/c1-19-27(36-29(32-19)16-20-3-9-23(30)10-4-20)17-31-24-11-7-22(8-12-24)26-18-35-28(33-26)15-21-5-13-25(34-2)14-6-21/h3-14,17-18H,15-16H2,1-2H3/b31-17+
• InChIKey: TVKFCRNRQNKOSG-KBVAKVRCSA-N
• XLogP: 8.17
• TPSA: 47.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	8.17
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 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine?

The IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine (CID 139219777) is 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine.

What is the SMILES notation for 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine?

The canonical SMILES for 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine is COc1ccc(Cc2nc(-c3ccc(/N=C/c4sc(Cc5ccc(Cl)cc5)nc4C)cc3)cs2)cc1.

What is the InChIKey of 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine?

The InChIKey is TVKFCRNRQNKOSG-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H24ClN3OS2/c1-19-27(36-29(32-19)16-20-3-9-23(30)10-4-20)17-31-24-11-7-22(8-12-24)26-18-35-28(33-26)15-21-5-13-25(34-2)14-6-21/h3-14,17-18H,15-16H2,1-2H3/b31-17+.

What are the key properties of 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine?

1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine has a molecular weight of 530.12 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]methanimine is sourced from PubChem (CID 139219777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).