2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

C20H20N4O5S3 — CID 123739387

About 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (PubChem CID 123739387) has the molecular formula C20H20N4O5S3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• PubChem CID: 123739387
• Molecular Formula: C20H20N4O5S3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.06
• IUPAC Name: 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• SMILES: COCc1cnc(NC(=O)C(=NOCc2nccs2)c2ccc(S(O)(O)C3=CC3)cc2)s1
• InChI: InChI=1S/C20H20N4O5S3/c1-28-11-14-10-22-20(31-14)23-19(25)18(24-29-12-17-21-8-9-30-17)13-2-4-15(5-3-13)32(26,27)16-6-7-16/h2-6,8-10,26-27H,7,11-12H2,1H3,(H,22,23,25)
• InChIKey: IIYQUWYRNPOVFK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 126.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (CID 123739387) is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

What is the SMILES notation for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The canonical SMILES for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is COCc1cnc(NC(=O)C(=NOCc2nccs2)c2ccc(S(O)(O)C3=CC3)cc2)s1.

What is the InChIKey of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The InChIKey is IIYQUWYRNPOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S3/c1-28-11-14-10-22-20(31-14)23-19(25)18(24-29-12-17-21-8-9-30-17)13-2-4-15(5-3-13)32(26,27)16-6-7-16/h2-6,8-10,26-27H,7,11-12H2,1H3,(H,22,23,25).

What are the key properties of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide has a molecular weight of 492.60 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 123739387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).