ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate

C16H13NO5S — CID 971345

IUPACethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C16H13NO5S/c1-2-22-16(19)11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)23(17,20)21/h3-10H,2H2,1H3
InChIKeyBRQZMKHRTNFFEQ-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate

ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 971345) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID971345
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Nameethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C16H13NO5S/c1-2-22-16(19)11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)23(17,20)21/h3-10H,2H2,1H3
InChIKeyBRQZMKHRTNFFEQ-UHFFFAOYSA-N
XLogP2.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (CID 971345) is ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is BRQZMKHRTNFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-2-22-16(19)11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)23(17,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 331.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 971345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).