(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate

C14H10N2O4S2 — CID 13236653

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C14H10N2O4S2/c15-22(18,19)14-16-11-7-6-10(8-12(11)21-14)20-13(17)9-4-2-1-3-5-9/h1-8H,(H2,15,18,19)
InChIKeyNIAKACXIACUKAT-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.16
Rot. Bonds3

About (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate

(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate (PubChem CID 13236653) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate
PubChem CID13236653
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C14H10N2O4S2/c15-22(18,19)14-16-11-7-6-10(8-12(11)21-14)20-13(17)9-4-2-1-3-5-9/h1-8H,(H2,15,18,19)
InChIKeyNIAKACXIACUKAT-UHFFFAOYSA-N
XLogP2.16
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate (CID 13236653) is (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate is NS(=O)(=O)c1nc2ccc(OC(=O)c3ccccc3)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate?
The InChIKey is NIAKACXIACUKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c15-22(18,19)14-16-11-7-6-10(8-12(11)21-14)20-13(17)9-4-2-1-3-5-9/h1-8H,(H2,15,18,19).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate has a molecular weight of 334.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-6-yl) benzoate is sourced from PubChem (CID 13236653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).