N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline

C30H24ClN5S — CID 72545577

About N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline

N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline (PubChem CID 72545577) has the molecular formula C30H24ClN5S and a molecular weight of 522.08 g/mol. Its IUPAC name is N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline.

Molecular Properties

• Compound Name: N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
• PubChem CID: 72545577
• Molecular Formula: C30H24ClN5S
• Molecular Weight: 522.08 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
• SMILES: Nc1cc(Cl)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
• InChI: InChI=1S/C30H24ClN5S/c31-22-11-10-21(27(32)14-22)18-36-19-33-16-24(36)17-34-23-12-13-25(26(15-23)20-6-2-1-3-7-20)30-35-28-8-4-5-9-29(28)37-30/h1-16,19,34H,17-18,32H2
• InChIKey: WABYAVBTYJCHCG-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.08
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?

The IUPAC name of N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline (CID 72545577) is N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline.

What is the SMILES notation for N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?

The canonical SMILES for N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline is Nc1cc(Cl)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1.

What is the InChIKey of N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?

The InChIKey is WABYAVBTYJCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5S/c31-22-11-10-21(27(32)14-22)18-36-19-33-16-24(36)17-34-23-12-13-25(26(15-23)20-6-2-1-3-7-20)30-35-28-8-4-5-9-29(28)37-30/h1-16,19,34H,17-18,32H2.

What are the key properties of N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?

N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline has a molecular weight of 522.08 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-amino-4-chlorophenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline is sourced from PubChem (CID 72545577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).