(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C22H25N6O5S2+ — CID 143392760

About (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 143392760) has the molecular formula C22H25N6O5S2+ and a molecular weight of 517.61 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 143392760
• Molecular Formula: C22H25N6O5S2+
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.13
• IUPAC Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CN(C)c1cnc2nc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2[nH+]1
• InChI: InChI=1S/C22H24N6O5S2/c1-28(2)17-11-23-19-21(24-17)34-22(25-19)26-20(29)18(27-33-14-9-10-32-12-14)13-3-5-15(6-4-13)35(30,31)16-7-8-16/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,23,25,26,29)/p+1/b27-18+/t14-/m1/s1
• InChIKey: BBVMLHXTBQIVGP-DFCFRIHASA-O
• XLogP: 1.66
• TPSA: 137.22 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	517.61
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 143392760) is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CN(C)c1cnc2nc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2[nH+]1.

What is the InChIKey of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is BBVMLHXTBQIVGP-DFCFRIHASA-O. The full InChI is InChI=1S/C22H24N6O5S2/c1-28(2)17-11-23-19-21(24-17)34-22(25-19)26-20(29)18(27-33-14-9-10-32-12-14)13-3-5-15(6-4-13)35(30,31)16-7-8-16/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,23,25,26,29)/p+1/b27-18+/t14-/m1/s1.

What are the key properties of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 517.61 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 143392760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).