N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C22H16N6O7S2 — CID 98399789

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 98399789) has the molecular formula C22H16N6O7S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
• PubChem CID: 98399789
• Molecular Formula: C22H16N6O7S2
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.05
• IUPAC Name: N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
• SMILES: O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H16N6O7S2/c29-19(13-2-4-17(14(9-13)28(32)33)36-21-24-10-25-26-21)23-5-6-27-20(30)18(37-22(27)31)8-12-1-3-15-16(7-12)35-11-34-15/h1-4,7-10H,5-6,11H2,(H,23,29)(H,24,25,26)/b18-8+
• InChIKey: LWJCGMFOWQZHCU-QGMBQPNBSA-N
• XLogP: 3.06
• TPSA: 169.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?

The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 98399789) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?

The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?

The InChIKey is LWJCGMFOWQZHCU-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H16N6O7S2/c29-19(13-2-4-17(14(9-13)28(32)33)36-21-24-10-25-26-21)23-5-6-27-20(30)18(37-22(27)31)8-12-1-3-15-16(7-12)35-11-34-15/h1-4,7-10H,5-6,11H2,(H,23,29)(H,24,25,26)/b18-8+.

What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 540.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 98399789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).