phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

C14H9NO5S — CID 134226740

IUPACphenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H
InChIKeyRIONGRJJGYJGNO-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.03
Rot. Bonds1

About phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (PubChem CID 134226740) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namephenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
PubChem CID134226740
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Namephenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H
InChIKeyRIONGRJJGYJGNO-UHFFFAOYSA-N
XLogP2.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The IUPAC name of phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (CID 134226740) is phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is O=C(Oc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The InChIKey is RIONGRJJGYJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H.
What are the key properties of phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 134226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).