N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide

C27H20ClFN6O2S — CID 149035453

About N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide

N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 149035453) has the molecular formula C27H20ClFN6O2S and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 149035453
• Molecular Formula: C27H20ClFN6O2S
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(CNC(=O)c2ccc3nc[nH]c3c2)c(F)c1
• InChI: InChI=1S/C27H20ClFN6O2S/c1-27(2)25(37)34(18-6-3-16(12-30)20(28)10-18)26(38)35(27)19-7-4-17(21(29)11-19)13-31-24(36)15-5-8-22-23(9-15)33-14-32-22/h3-11,14H,13H2,1-2H3,(H,31,36)(H,32,33)
• InChIKey: QGNQJSAUBODMOO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 105.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 149035453) is N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(CNC(=O)c2ccc3nc[nH]c3c2)c(F)c1.

What is the InChIKey of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is QGNQJSAUBODMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2S/c1-27(2)25(37)34(18-6-3-16(12-30)20(28)10-18)26(38)35(27)19-7-4-17(21(29)11-19)13-31-24(36)15-5-8-22-23(9-15)33-14-32-22/h3-11,14H,13H2,1-2H3,(H,31,36)(H,32,33).

What are the key properties of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide?

N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 149035453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).