N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide

C21H16F2N2O6S — CID 17470616

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide (PubChem CID 17470616) has the molecular formula C21H16F2N2O6S and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide
• PubChem CID: 17470616
• Molecular Formula: C21H16F2N2O6S
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.07
• IUPAC Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C21H16F2N2O6S/c22-20(23)31-14-4-2-1-3-13(14)18(26)24-7-8-25-19(27)17(32-21(25)28)10-12-5-6-15-16(9-12)30-11-29-15/h1-6,9-10,20H,7-8,11H2,(H,24,26)/b17-10-
• InChIKey: PGCRXAXNSFUUCN-YVLHZVERSA-N
• XLogP: 3.48
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide?

The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide (CID 17470616) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide.

What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide?

The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide is O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccccc1OC(F)F.

What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide?

The InChIKey is PGCRXAXNSFUUCN-YVLHZVERSA-N. The full InChI is InChI=1S/C21H16F2N2O6S/c22-20(23)31-14-4-2-1-3-13(14)18(26)24-7-8-25-19(27)17(32-21(25)28)10-12-5-6-15-16(9-12)30-11-29-15/h1-6,9-10,20H,7-8,11H2,(H,24,26)/b17-10-.

What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide?

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide has a molecular weight of 462.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide is sourced from PubChem (CID 17470616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).