2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C22H20N4O7S2 — CID 91423736

About 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91423736) has the molecular formula C22H20N4O7S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91423736
• Molecular Formula: C22H20N4O7S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
• InChI: InChI=1S/C22H20N4O7S2/c27-21(24-22-23-18-8-3-14(26(28)29)11-19(18)34-22)20(25-33-15-9-10-32-12-15)13-1-4-16(5-2-13)35(30,31)17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,24,27)/t15-/m1/s1
• InChIKey: HGLMDQNKUKHLLZ-OAHLLOKOSA-N
• XLogP: 3.29
• TPSA: 150.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91423736) is 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is HGLMDQNKUKHLLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N4O7S2/c27-21(24-22-23-18-8-3-14(26(28)29)11-19(18)34-22)20(25-33-15-9-10-32-12-15)13-1-4-16(5-2-13)35(30,31)17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,24,27)/t15-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 516.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91423736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).