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

C25H28N4O6S2 — CID 91241415

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

2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91241415) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91241415
• Molecular Formula: C25H28N4O6S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CNCCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2c1
• InChI: InChI=1S/C25H28N4O6S2/c1-26-11-13-34-17-4-9-21-22(14-17)36-25(27-21)28-24(30)23(29-35-18-10-12-33-15-18)16-2-5-19(6-3-16)37(31,32)20-7-8-20/h2-6,9,14,18,20,26H,7-8,10-13,15H2,1H3,(H,27,28,30)/t18-/m1/s1
• InChIKey: HOUPKUZLDCBGLM-GOSISDBHSA-N
• XLogP: 2.98
• TPSA: 128.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91241415) is 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

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

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CNCCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2c1.

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

The InChIKey is HOUPKUZLDCBGLM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-26-11-13-34-17-4-9-21-22(14-17)36-25(27-21)28-24(30)23(29-35-18-10-12-33-15-18)16-2-5-19(6-3-16)37(31,32)20-7-8-20/h2-6,9,14,18,20,26H,7-8,10-13,15H2,1H3,(H,27,28,30)/t18-/m1/s1.

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

2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 544.66 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91241415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).