5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol

C22H31ClN6O11S — CID 167448143

About 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol

5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol (PubChem CID 167448143) has the molecular formula C22H31ClN6O11S and a molecular weight of 623.04 g/mol. Its IUPAC name is 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol.

Molecular Properties

• Compound Name: 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
• PubChem CID: 167448143
• Molecular Formula: C22H31ClN6O11S
• Molecular Weight: 623.04 g/mol
• Exact Mass: 622.15
• IUPAC Name: 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
• SMILES: O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCC2OCC(Nc3nc(Cl)ns3)C(O)C2O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H31ClN6O11S/c23-21-26-22(41-27-21)25-16-12-40-18(20(31)19(16)30)13-39-10-9-38-8-7-37-6-5-36-4-3-24-15-2-1-14(28(32)33)11-17(15)29(34)35/h1-2,11,16,18-20,24,30-31H,3-10,12-13H2,(H,25,26,27)
• InChIKey: VUOTVZAFSUYTIZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 222.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.04
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?

The IUPAC name of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol (CID 167448143) is 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol.

What is the SMILES notation for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?

The canonical SMILES for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol is O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCC2OCC(Nc3nc(Cl)ns3)C(O)C2O)c([N+](=O)[O-])c1.

What is the InChIKey of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?

The InChIKey is VUOTVZAFSUYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O11S/c23-21-26-22(41-27-21)25-16-12-40-18(20(31)19(16)30)13-39-10-9-38-8-7-37-6-5-36-4-3-24-15-2-1-14(28(32)33)11-17(15)29(34)35/h1-2,11,16,18-20,24,30-31H,3-10,12-13H2,(H,25,26,27).

What are the key properties of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?

5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol has a molecular weight of 623.04 g/mol, XLogP of 1.09, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 167448143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).