(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate

C15H12N2O4S2 — CID 54487226

IUPAC(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
SMILESNS(=O)(=O)c1nc2cc(OC(=O)Cc3ccccc3)ccc2s1
InChIInChI=1S/C15H12N2O4S2/c16-23(19,20)15-17-12-9-11(6-7-13(12)22-15)21-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,19,20)
InChIKeyXTEIJGBFTUNSHC-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.09
Rot. Bonds4

About (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate

(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate (PubChem CID 54487226) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
PubChem CID54487226
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
SMILESNS(=O)(=O)c1nc2cc(OC(=O)Cc3ccccc3)ccc2s1
InChIInChI=1S/C15H12N2O4S2/c16-23(19,20)15-17-12-9-11(6-7-13(12)22-15)21-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,19,20)
InChIKeyXTEIJGBFTUNSHC-UHFFFAOYSA-N
XLogP2.09
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
CID 70231665
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
CID 11081678
2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
CID 10919029
5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
5-fluoro-1,3-benzothiazole-2-sulfonamide
CID 178107830
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
CID 10641252
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
CID 10782727
1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
CID 70470525
phenyl 2-phenylacetate;zinc
CID 70522084

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate (CID 54487226) is (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate is NS(=O)(=O)c1nc2cc(OC(=O)Cc3ccccc3)ccc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate?
The InChIKey is XTEIJGBFTUNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c16-23(19,20)15-17-12-9-11(6-7-13(12)22-15)21-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,19,20).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate?
(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate has a molecular weight of 348.41 g/mol, XLogP of 2.09, 4 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-5-yl) 2-phenylacetate is sourced from PubChem (CID 54487226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).