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

C18H16N2O6S — CID 1085631

IUPACmethyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H16N2O6S/c1-11-7-8-12(18(23)26-2)9-14(11)19-16(21)10-20-17(22)13-5-3-4-6-15(13)27(20,24)25/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyTZLPHVXXTVZDEU-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.56
Rot. Bonds4

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

methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (PubChem CID 1085631) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
PubChem CID1085631
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H16N2O6S/c1-11-7-8-12(18(23)26-2)9-14(11)19-16(21)10-20-17(22)13-5-3-4-6-15(13)27(20,24)25/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyTZLPHVXXTVZDEU-UHFFFAOYSA-N
XLogP1.56
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (CID 1085631) is methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is TZLPHVXXTVZDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-11-7-8-12(18(23)26-2)9-14(11)19-16(21)10-20-17(22)13-5-3-4-6-15(13)27(20,24)25/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate has a molecular weight of 388.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1085631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).