ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate

C33H39BrN4O6S — CID 166172785

About ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate

ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate (PubChem CID 166172785) has the molecular formula C33H39BrN4O6S and a molecular weight of 699.67 g/mol. Its IUPAC name is ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate
• PubChem CID: 166172785
• Molecular Formula: C33H39BrN4O6S
• Molecular Weight: 699.67 g/mol
• Exact Mass: 698.18
• IUPAC Name: ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCBr)c1C
• InChI: InChI=1S/C33H39BrN4O6S/c1-5-43-32(40)19-29(27-12-13-30-33(22(27)3)35-36-37(30)16-8-6-7-15-34)24-10-9-21(2)28(18-24)23(4)38-20-25-17-26(39)11-14-31(25)44-45(38,41)42/h9-14,17-18,23,29,39H,5-8,15-16,19-20H2,1-4H3/t23-,29?/m1/s1
• InChIKey: XIRUHHCBJSXZJQ-WIZGVZBGSA-N
• XLogP: 6.60
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate (CID 166172785) is ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate.

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

The canonical SMILES for ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCBr)c1C.

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

The InChIKey is XIRUHHCBJSXZJQ-WIZGVZBGSA-N. The full InChI is InChI=1S/C33H39BrN4O6S/c1-5-43-32(40)19-29(27-12-13-30-33(22(27)3)35-36-37(30)16-8-6-7-15-34)24-10-9-21(2)28(18-24)23(4)38-20-25-17-26(39)11-14-31(25)44-45(38,41)42/h9-14,17-18,23,29,39H,5-8,15-16,19-20H2,1-4H3/t23-,29?/m1/s1.

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

ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate has a molecular weight of 699.67 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(5-bromopentyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166172785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).