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

IUPACethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
InChIInChI=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
InChIKeyYXAABQGZGYIDJE-UHFFFAOYSA-N
MW641.97 g/mol
LogP5.13
Rot. Bonds11

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 Nameethyl 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 CID166061650
Molecular FormulaC26H30BrClN4O6S
Molecular Weight641.97 g/mol
Exact Mass640.08
IUPAC Nameethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[4-chloro-3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
InChIInChI=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
InChIKeyYXAABQGZGYIDJE-UHFFFAOYSA-N
XLogP5.13
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).