2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone

C22H20ClFN6O2S — CID 90907486

About 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 90907486) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone
• PubChem CID: 90907486
• Molecular Formula: C22H20ClFN6O2S
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone
• SMILES: O=C(CNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Cl)c(F)c1)N1CCC(O)C1
• InChI: InChI=1S/C22H20ClFN6O2S/c23-15-3-1-12(7-16(15)24)20-21(25-9-19(32)29-6-5-14(31)10-29)28-22(33)30(20)13-2-4-17-18(8-13)27-11-26-17/h1-4,7-8,11,14,25,31H,5-6,9-10H2,(H,26,27)(H,28,33)
• InChIKey: CQVJECXPHXXKQA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 90907486) is 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone.

What is the SMILES notation for 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone?

The canonical SMILES for 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone is O=C(CNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Cl)c(F)c1)N1CCC(O)C1.

What is the InChIKey of 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone?

The InChIKey is CQVJECXPHXXKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c23-15-3-1-12(7-16(15)24)20-21(25-9-19(32)29-6-5-14(31)10-29)28-22(33)30(20)13-2-4-17-18(8-13)27-11-26-17/h1-4,7-8,11,14,25,31H,5-6,9-10H2,(H,26,27)(H,28,33).

What are the key properties of 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone?

2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 486.96 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 90907486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).