N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C26H27N3O7S2 — CID 71904174

About N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 71904174) has the molecular formula C26H27N3O7S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
• PubChem CID: 71904174
• Molecular Formula: C26H27N3O7S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.13
• IUPAC Name: N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NC(CCSC)C(=O)NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C26H27N3O7S2/c1-34-19-6-4-3-5-17(19)23(30)28-18(9-12-37-2)24(31)27-10-11-29-25(32)22(38-26(29)33)14-16-7-8-20-21(13-16)36-15-35-20/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: VKOFDYXDKHZVDF-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?

The IUPAC name of N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 71904174) is N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?

The InChIKey is VKOFDYXDKHZVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7S2/c1-34-19-6-4-3-5-17(19)23(30)28-18(9-12-37-2)24(31)27-10-11-29-25(32)22(38-26(29)33)14-16-7-8-20-21(13-16)36-15-35-20/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,27,31)(H,28,30).

What are the key properties of N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?

N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 557.65 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 71904174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).