[2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H23BrCl2N4OS — CID 118128013

About [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118128013) has the molecular formula C25H23BrCl2N4OS and a molecular weight of 578.36 g/mol. Its IUPAC name is [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 118128013
• Molecular Formula: C25H23BrCl2N4OS
• Molecular Weight: 578.36 g/mol
• Exact Mass: 576.02
• IUPAC Name: [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCCC2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2cccc(Cl)c2Cl)s1
• InChI: InChI=1S/C25H23BrCl2N4OS/c1-12-13(2)20-18(11-16(12)26)30-24(31-20)25(4)9-6-10-32(25)23(33)21-22(34-14(3)29-21)15-7-5-8-17(27)19(15)28/h5,7-8,11H,6,9-10H2,1-4H3,(H,30,31)
• InChIKey: LPQIEPKNGXGMFS-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.36
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118128013) is [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2cccc(Cl)c2Cl)s1.

What is the InChIKey of [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is LPQIEPKNGXGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N4OS/c1-12-13(2)20-18(11-16(12)26)30-24(31-20)25(4)9-6-10-32(25)23(33)21-22(34-14(3)29-21)15-7-5-8-17(27)19(15)28/h5,7-8,11H,6,9-10H2,1-4H3,(H,30,31).

What are the key properties of [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 578.36 g/mol, XLogP of 7.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(2,3-dichlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118128013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).