(1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one

C23H28N2O7S2 — CID 172962335

About (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one

(1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one (PubChem CID 172962335) has the molecular formula C23H28N2O7S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one.

Molecular Properties

• Compound Name: (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one
• PubChem CID: 172962335
• Molecular Formula: C23H28N2O7S2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.13
• IUPAC Name: (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one
• SMILES: COCCOCc1cnc(CC(=O)/C(=N/O[C@@H]2CCOC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
• InChI: InChI=1S/C23H28N2O7S2/c1-29-10-11-31-15-18-13-24-22(33-18)12-21(26)23(25-32-17-8-9-30-14-17)16-2-4-19(5-3-16)34(27,28)20-6-7-20/h2-5,13,17,20H,6-12,14-15H2,1H3/b25-23+/t17-/m1/s1
• InChIKey: JNZYBFUNZNLOLQ-UFHFJWEESA-N
• XLogP: 2.56
• TPSA: 113.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one?

The IUPAC name of (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one (CID 172962335) is (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one.

What is the SMILES notation for (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one?

The canonical SMILES for (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one is COCCOCc1cnc(CC(=O)/C(=N/O[C@@H]2CCOC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1.

What is the InChIKey of (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one?

The InChIKey is JNZYBFUNZNLOLQ-UFHFJWEESA-N. The full InChI is InChI=1S/C23H28N2O7S2/c1-29-10-11-31-15-18-13-24-22(33-18)12-21(26)23(25-32-17-8-9-30-14-17)16-2-4-19(5-3-16)34(27,28)20-6-7-20/h2-5,13,17,20H,6-12,14-15H2,1H3/b25-23+/t17-/m1/s1.

What are the key properties of (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one?

(1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one has a molecular weight of 508.62 g/mol, XLogP of 2.56, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one is sourced from PubChem (CID 172962335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).