N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide

C21H18N2O5S2 — CID 16601667

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 16601667) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 16601667
• Molecular Formula: C21H18N2O5S2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S
• InChI: InChI=1S/C21H18N2O5S2/c24-19(12-26-15-4-2-1-3-5-15)22-8-9-23-20(25)18(30-21(23)29)11-14-6-7-16-17(10-14)28-13-27-16/h1-7,10-11H,8-9,12-13H2,(H,22,24)/b18-11+
• InChIKey: XRDSKNBQQWKWJD-WOJGMQOQSA-N
• XLogP: 2.81
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide (CID 16601667) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S.

What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is XRDSKNBQQWKWJD-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c24-19(12-26-15-4-2-1-3-5-15)22-8-9-23-20(25)18(30-21(23)29)11-14-6-7-16-17(10-14)28-13-27-16/h1-7,10-11H,8-9,12-13H2,(H,22,24)/b18-11+.

What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide?

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 442.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 16601667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).