N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C20H20ClF3N6O3S — CID 122687715

About N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122687715) has the molecular formula C20H20ClF3N6O3S and a molecular weight of 516.93 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
• PubChem CID: 122687715
• Molecular Formula: C20H20ClF3N6O3S
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.10
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
• SMILES: O=S1(=O)CCN(CCNc2nc3c(F)c(F)cc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)CC1
• InChI: InChI=1S/C20H20ClF3N6O3S/c21-13-9-11(1-2-14(13)22)26-19(29-31)12-10-15(23)16(24)18-17(12)27-20(28-18)25-3-4-30-5-7-34(32,33)8-6-30/h1-2,9-10,31H,3-8H2,(H,26,29)(H2,25,27,28)
• InChIKey: XKGYPYRLRYAJEW-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 122.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122687715) is N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is O=S1(=O)CCN(CCNc2nc3c(F)c(F)cc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)CC1.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The InChIKey is XKGYPYRLRYAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O3S/c21-13-9-11(1-2-14(13)22)26-19(29-31)12-10-15(23)16(24)18-17(12)27-20(28-18)25-3-4-30-5-7-34(32,33)8-6-30/h1-2,9-10,31H,3-8H2,(H,26,29)(H2,25,27,28).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 516.93 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).