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

C17H14N2O6S — CID 6501514

IUPACmethyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQLLFEYRJHYAZPC-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.26
Rot. Bonds4

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

methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (PubChem CID 6501514) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
PubChem CID6501514
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQLLFEYRJHYAZPC-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

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

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Related Compounds

N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192099
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 8708931
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (CID 6501514) is methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is QLLFEYRJHYAZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-25-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)26(19,23)24/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
methyl 3-[[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 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 6501514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).