2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline

C28H23Cl4N5S — CID 23724104

About 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline

2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline (PubChem CID 23724104) has the molecular formula C28H23Cl4N5S and a molecular weight of 603.41 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

• Compound Name: 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline
• PubChem CID: 23724104
• Molecular Formula: C28H23Cl4N5S
• Molecular Weight: 603.41 g/mol
• Exact Mass: 601.04
• IUPAC Name: 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline
• SMILES: Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C28H23Cl4N5S/c1-15-4-6-16(7-5-15)13-37-25-12-19(30)18(29)11-22(25)34-27(37)24-3-2-8-36(24)28-35-23(14-38-28)17-9-20(31)26(33)21(32)10-17/h4-7,9-12,14,24H,2-3,8,13,33H2,1H3
• InChIKey: CXTSCWRTFYWYRB-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.41
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
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 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline?

The IUPAC name of 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline (CID 23724104) is 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline.

What is the SMILES notation for 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline?

The canonical SMILES for 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline is Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline?

The InChIKey is CXTSCWRTFYWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl4N5S/c1-15-4-6-16(7-5-15)13-37-25-12-19(30)18(29)11-22(25)34-27(37)24-3-2-8-36(24)28-35-23(14-38-28)17-9-20(31)26(33)21(32)10-17/h4-7,9-12,14,24H,2-3,8,13,33H2,1H3.

What are the key properties of 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline?

2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline has a molecular weight of 603.41 g/mol, XLogP of 9.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 23724104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).