methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

C32H37ClN4O7S — CID 166172654

About methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166172654) has the molecular formula C32H37ClN4O7S and a molecular weight of 657.19 g/mol. Its IUPAC name is methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166172654
• Molecular Formula: C32H37ClN4O7S
• Molecular Weight: 657.19 g/mol
• Exact Mass: 656.21
• IUPAC Name: methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: COC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1cc(OCCCCCCl)c2c(nnn2C)c1C
• InChI: InChI=1S/C32H37ClN4O7S/c1-20-8-9-22(14-23(20)18-37-19-24-15-25(38)10-11-28(24)44-45(37,40)41)27(17-30(39)42-4)26-16-29(43-13-7-5-6-12-33)32-31(21(26)2)34-35-36(32)3/h8-11,14-16,27,38H,5-7,12-13,17-19H2,1-4H3
• InChIKey: XMKVROKZFRYGBE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 133.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.19
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166172654) is methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is COC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1cc(OCCCCCCl)c2c(nnn2C)c1C.

What is the InChIKey of methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is XMKVROKZFRYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O7S/c1-20-8-9-22(14-23(20)18-37-19-24-15-25(38)10-11-28(24)44-45(37,40)41)27(17-30(39)42-4)26-16-29(43-13-7-5-6-12-33)32-31(21(26)2)34-35-36(32)3/h8-11,14-16,27,38H,5-7,12-13,17-19H2,1-4H3.

What are the key properties of methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 657.19 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166172654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).