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

C17H14N2O6S — CID 1299482

IUPAC2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid
SMILESCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H14N2O6S/c1-18(13-8-4-2-6-11(13)17(22)23)15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,24)25/h2-9H,10H2,1H3,(H,22,23)
InChIKeyXOCKWBUCANAFTK-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.19
Rot. Bonds4

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

2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid (PubChem CID 1299482) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid
PubChem CID1299482
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid
SMILESCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H14N2O6S/c1-18(13-8-4-2-6-11(13)17(22)23)15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,24)25/h2-9H,10H2,1H3,(H,22,23)
InChIKeyXOCKWBUCANAFTK-UHFFFAOYSA-N
XLogP1.19
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid (CID 1299482) is 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid is CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid?
The InChIKey is XOCKWBUCANAFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-18(13-8-4-2-6-11(13)17(22)23)15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,24)25/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid?
2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid has a molecular weight of 374.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 1299482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).