2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate

C19H22ClN3O9S2 — CID 10506509

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCc1cc(C)[n+](CC(=O)OCCOc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H22N3O5S2.ClHO4/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25;2-1(3,4)5/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25);(H,2,3,4,5)/q+1;/p-1
InChIKeyJXCLOTQLRHQSGJ-UHFFFAOYSA-M
MW535.98 g/mol
LogP-2.98
Rot. Bonds7

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate (PubChem CID 10506509) has the molecular formula C19H22ClN3O9S2 and a molecular weight of 535.98 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate
PubChem CID10506509
Molecular FormulaC19H22ClN3O9S2
Molecular Weight535.98 g/mol
Exact Mass535.05
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCc1cc(C)[n+](CC(=O)OCCOc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H22N3O5S2.ClHO4/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25;2-1(3,4)5/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25);(H,2,3,4,5)/q+1;/p-1
InChIKeyJXCLOTQLRHQSGJ-UHFFFAOYSA-M
XLogP-2.98
TPSA204.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate (CID 10506509) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate is Cc1cc(C)[n+](CC(=O)OCCOc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate?
The InChIKey is JXCLOTQLRHQSGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N3O5S2.ClHO4/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25;2-1(3,4)5/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate has a molecular weight of 535.98 g/mol, XLogP of -2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate perchlorate is sourced from PubChem (CID 10506509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).