[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate

C22H18ClFN4O2S — CID 89459675

About [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate

[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate (PubChem CID 89459675) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate.

Molecular Properties

• Compound Name: [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
• PubChem CID: 89459675
• Molecular Formula: C22H18ClFN4O2S
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.08
• IUPAC Name: [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
• SMILES: Cc1nc(-c2ccc(F)cc2Cl)sc1COC(=O)Nc1ccc2c(c1)nc1n2CCC1
• InChI: InChI=1S/C22H18ClFN4O2S/c1-12-19(31-21(25-12)15-6-4-13(24)9-16(15)23)11-30-22(29)26-14-5-7-18-17(10-14)27-20-3-2-8-28(18)20/h4-7,9-10H,2-3,8,11H2,1H3,(H,26,29)
• InChIKey: QLOMUKQFWLDOQV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate?

The IUPAC name of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate (CID 89459675) is [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate.

What is the SMILES notation for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate?

The canonical SMILES for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate is Cc1nc(-c2ccc(F)cc2Cl)sc1COC(=O)Nc1ccc2c(c1)nc1n2CCC1.

What is the InChIKey of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate?

The InChIKey is QLOMUKQFWLDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-12-19(31-21(25-12)15-6-4-13(24)9-16(15)23)11-30-22(29)26-14-5-7-18-17(10-14)27-20-3-2-8-28(18)20/h4-7,9-10H,2-3,8,11H2,1H3,(H,26,29).

What are the key properties of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate?

[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate has a molecular weight of 456.93 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate is sourced from PubChem (CID 89459675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).