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

C17H14N2O6S — CID 1082880

IUPACmethyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-6-2-4-8-13(11)18-15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyTYDSPPLWDWADRE-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.26
Rot. Bonds4

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

methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (PubChem CID 1082880) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
PubChem CID1082880
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-6-2-4-8-13(11)18-15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyTYDSPPLWDWADRE-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 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
N-(butan-2-yl)-2-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzamide
CID 3154685
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
3-(2,5-Dioxo-3-phenyl-imidazolidine-1-sulfonyl)-benzoic acid methyl ester
CID 10714430
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}-4-methylbenzoate
CID 1085631
methyl 2-{[N-(2,6-dimethylphenyl)-N-(methylsulfonyl)glycyl]amino}benzoate
CID 1108143
methyl 2-{[N-(methylsulfonyl)-N-(2-phenylethyl)glycyl]amino}benzoate
CID 2203052
methyl 2-{[N-ethyl-N-(phenylsulfonyl)glycyl]amino}benzoate
CID 2230199
Methyl 2-({[1-(phenylsulfonyl)-3-piperidinyl]carbonyl}amino)benzoate
CID 2971915
methyl 2-({N-ethyl-N-[(4-methoxyphenyl)sulfonyl]glycyl}amino)benzoate
CID 2980895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (CID 1082880) is methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is TYDSPPLWDWADRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-25-17(22)11-6-2-4-8-13(11)18-15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,23)24/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
methyl 2-[[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 2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1082880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).