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

C24H25N3O7S2 — CID 91185236

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

2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91185236) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91185236
• Molecular Formula: C24H25N3O7S2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.11
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: O=C(Nc1nc2ccc(OCCO)cc2s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
• InChI: InChI=1S/C24H25N3O7S2/c28-10-12-33-16-3-8-20-21(13-16)35-24(25-20)26-23(29)22(27-34-17-9-11-32-14-17)15-1-4-18(5-2-15)36(30,31)19-6-7-19/h1-5,8,13,17,19,28H,6-7,9-12,14H2,(H,25,26,29)/t17-/m1/s1
• InChIKey: AQFUOAYHUMLJDW-QGZVFWFLSA-N
• XLogP: 2.75
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
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 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91185236) is 2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

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

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

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

The InChIKey is AQFUOAYHUMLJDW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c28-10-12-33-16-3-8-20-21(13-16)35-24(25-20)26-23(29)22(27-34-17-9-11-32-14-17)15-1-4-18(5-2-15)36(30,31)19-6-7-19/h1-5,8,13,17,19,28H,6-7,9-12,14H2,(H,25,26,29)/t17-/m1/s1.

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

2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 531.61 g/mol, XLogP of 2.75, 10 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-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).