2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C21H22N6O5S3 — CID 91291332

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91291332) has the molecular formula C21H22N6O5S3 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91291332
• Molecular Formula: C21H22N6O5S3
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.08
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: Cn1cnnc1Sc1cnc(NC(=O)C(=NO[C@@H]2CCOC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
• InChI: InChI=1S/C21H22N6O5S3/c1-27-12-23-25-21(27)34-17-10-22-20(33-17)24-19(28)18(26-32-14-8-9-31-11-14)13-2-4-15(5-3-13)35(29,30)16-6-7-16/h2-5,10,12,14,16H,6-9,11H2,1H3,(H,22,24,28)/t14-/m1/s1
• InChIKey: HCGQFMPHELOMOF-CQSZACIVSA-N
• XLogP: 2.51
• TPSA: 137.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91291332) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is Cn1cnnc1Sc1cnc(NC(=O)C(=NO[C@@H]2CCOC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is HCGQFMPHELOMOF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6O5S3/c1-27-12-23-25-21(27)34-17-10-22-20(33-17)24-19(28)18(26-32-14-8-9-31-11-14)13-2-4-15(5-3-13)35(29,30)16-6-7-16/h2-5,10,12,14,16H,6-9,11H2,1H3,(H,22,24,28)/t14-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 534.65 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91291332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).