methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate

C17H14N2O6S — CID 1084167

IUPACmethyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKWSSDVKAIWNBEN-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.26
Rot. Bonds4

About methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (PubChem CID 1084167) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
PubChem CID1084167
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKWSSDVKAIWNBEN-UHFFFAOYSA-N
XLogP1.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (CID 1084167) is methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is KWSSDVKAIWNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-25-17(22)11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate has a molecular weight of 374.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1084167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).