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

C27H32Cl2N4O6S — CID 166061718

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

ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166061718) has the molecular formula C27H32Cl2N4O6S and a molecular weight of 611.55 g/mol. Its IUPAC name is ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166061718
• Molecular Formula: C27H32Cl2N4O6S
• Molecular Weight: 611.55 g/mol
• Exact Mass: 610.14
• IUPAC Name: ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC(Cl)=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCl)c1C
• InChI: InChI=1S/C27H32Cl2N4O6S/c1-4-38-25(34)14-22(21-9-10-24-26(18(21)3)30-31-33(24)12-6-5-11-28)19-8-7-17(2)20(13-19)15-32-16-23(29)27(35)39-40(32,36)37/h7-10,13,22,35H,4-6,11-12,14-16H2,1-3H3
• InChIKey: KZNWRRJOFUQTAZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	5.20
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-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166061718) is ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

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

The canonical SMILES for ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(Cl)=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCl)c1C.

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

The InChIKey is KZNWRRJOFUQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O6S/c1-4-38-25(34)14-22(21-9-10-24-26(18(21)3)30-31-33(24)12-6-5-11-28)19-8-7-17(2)20(13-19)15-32-16-23(29)27(35)39-40(32,36)37/h7-10,13,22,35H,4-6,11-12,14-16H2,1-3H3.

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

ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 611.55 g/mol, XLogP of 5.20, 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-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).