methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate

C28H36N4O8S — CID 166061543

About methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate

methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate (PubChem CID 166061543) has the molecular formula C28H36N4O8S and a molecular weight of 588.68 g/mol. Its IUPAC name is methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate
• PubChem CID: 166061543
• Molecular Formula: C28H36N4O8S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.23
• IUPAC Name: methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate
• SMILES: COC(=O)CC(c1ccc(C)c(CN2CC=C(O)OS2(=O)=O)c1)c1cc(OCCCCCO)c2c(nnn2C)c1C
• InChI: InChI=1S/C28H36N4O8S/c1-18-8-9-20(14-21(18)17-32-11-10-25(34)40-41(32,36)37)23(16-26(35)38-4)22-15-24(39-13-7-5-6-12-33)28-27(19(22)2)29-30-31(28)3/h8-10,14-15,23,33-34H,5-7,11-13,16-17H2,1-4H3
• InChIKey: KSLMYNBDRJBJSU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 153.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate?

The IUPAC name of methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate (CID 166061543) is methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate is COC(=O)CC(c1ccc(C)c(CN2CC=C(O)OS2(=O)=O)c1)c1cc(OCCCCCO)c2c(nnn2C)c1C.

What is the InChIKey of methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate?

The InChIKey is KSLMYNBDRJBJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8S/c1-18-8-9-20(14-21(18)17-32-11-10-25(34)40-41(32,36)37)23(16-26(35)38-4)22-15-24(39-13-7-5-6-12-33)28-27(19(22)2)29-30-31(28)3/h8-10,14-15,23,33-34H,5-7,11-13,16-17H2,1-4H3.

What are the key properties of methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate?

methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate has a molecular weight of 588.68 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).