ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

C11H11NO6S — CID 655221

IUPACethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C11H11NO6S/c1-3-18-11(14)12-10(13)8-6-7(17-2)4-5-9(8)19(12,15)16/h4-6H,3H2,1-2H3
InChIKeyUIDDPSFDRZLNDH-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.00
Rot. Bonds2

About ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (PubChem CID 655221) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
PubChem CID655221
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Nameethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C11H11NO6S/c1-3-18-11(14)12-10(13)8-6-7(17-2)4-5-9(8)19(12,15)16/h4-6H,3H2,1-2H3
InChIKeyUIDDPSFDRZLNDH-UHFFFAOYSA-N
XLogP1.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (CID 655221) is ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is CCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O.
What is the InChIKey of ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The InChIKey is UIDDPSFDRZLNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-3-18-11(14)12-10(13)8-6-7(17-2)4-5-9(8)19(12,15)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 655221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).