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

C22H17N3O5S2 — CID 16601677

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

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide (PubChem CID 16601677) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 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-(4-cyanophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
• PubChem CID: 16601677
• Molecular Formula: C22H17N3O5S2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.06
• IUPAC Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
• SMILES: N#Cc1ccc(OCC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)cc1
• InChI: InChI=1S/C22H17N3O5S2/c23-11-14-1-4-16(5-2-14)28-12-20(26)24-7-8-25-21(27)19(32-22(25)31)10-15-3-6-17-18(9-15)30-13-29-17/h1-6,9-10H,7-8,12-13H2,(H,24,26)/b19-10+
• InChIKey: AHVLXIZBTYQETF-VXLYETTFSA-N
• XLogP: 2.68
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-cyanophenoxy)acetamide?

The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide (CID 16601677) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide.

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-(4-cyanophenoxy)acetamide?

The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide is N#Cc1ccc(OCC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)cc1.

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-(4-cyanophenoxy)acetamide?

The InChIKey is AHVLXIZBTYQETF-VXLYETTFSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c23-11-14-1-4-16(5-2-14)28-12-20(26)24-7-8-25-21(27)19(32-22(25)31)10-15-3-6-17-18(9-15)30-13-29-17/h1-6,9-10H,7-8,12-13H2,(H,24,26)/b19-10+.

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-(4-cyanophenoxy)acetamide?

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide has a molecular weight of 467.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-cyanophenoxy)acetamide is sourced from PubChem (CID 16601677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).