ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate

C26H30BrClN4O6S — CID 166061650

About ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate

ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate (PubChem CID 166061650) has the molecular formula C26H30BrClN4O6S and a molecular weight of 641.97 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate
• PubChem CID: 166061650
• Molecular Formula: C26H30BrClN4O6S
• Molecular Weight: 641.97 g/mol
• Exact Mass: 640.08
• IUPAC Name: ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(Cl)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
• InChI: InChI=1S/C26H30BrClN4O6S/c1-3-37-25(34)15-21(20-7-9-23-26(17(20)2)29-30-32(23)12-5-4-11-27)18-6-8-22(28)19(14-18)16-31-13-10-24(33)38-39(31,35)36/h6-10,14,21,33H,3-5,11-13,15-16H2,1-2H3
• InChIKey: YXAABQGZGYIDJE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.97
LogP ≤ 5	5.13
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-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate (CID 166061650) is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(Cl)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C.

What is the InChIKey of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate?

The InChIKey is YXAABQGZGYIDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN4O6S/c1-3-37-25(34)15-21(20-7-9-23-26(17(20)2)29-30-32(23)12-5-4-11-27)18-6-8-22(28)19(14-18)16-31-13-10-24(33)38-39(31,35)36/h6-10,14,21,33H,3-5,11-13,15-16H2,1-2H3.

What are the key properties of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate?

ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate has a molecular weight of 641.97 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 166061650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).