ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate

C31H36N4O9S — CID 166172890

About ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166172890) has the molecular formula C31H36N4O9S and a molecular weight of 640.72 g/mol. Its IUPAC name is ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
• PubChem CID: 166172890
• Molecular Formula: C31H36N4O9S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.22
• IUPAC Name: ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCOCCO)c1C
• InChI: InChI=1S/C31H36N4O9S/c1-4-43-30(38)17-26(25-7-8-27-31(20(25)2)32-33-35(27)11-13-42-14-12-36)21-5-9-28(41-3)22(15-21)18-34-19-23-16-24(37)6-10-29(23)44-45(34,39)40/h5-10,15-16,26,36-37H,4,11-14,17-19H2,1-3H3
• InChIKey: SDCJNRHNMSDNIE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 162.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166172890) is ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?

The canonical SMILES for ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(OC)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCOCCO)c1C.

What is the InChIKey of ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?

The InChIKey is SDCJNRHNMSDNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O9S/c1-4-43-30(38)17-26(25-7-8-27-31(20(25)2)32-33-35(27)11-13-42-14-12-36)21-5-9-28(41-3)22(15-21)18-34-19-23-16-24(37)6-10-29(23)44-45(34,39)40/h5-10,15-16,26,36-37H,4,11-14,17-19H2,1-3H3.

What are the key properties of ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?

ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 640.72 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]-3-[1-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166172890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).