methyl 3-oxo-1,2-benzothiazole-6-carboxylate

C9H7NO3S — CID 19076707

IUPACmethyl 3-oxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)5-2-3-6-7(4-5)14-10-8(6)11/h2-4H,1H3,(H,10,11)
InChIKeyCUBFALYXYLCKQW-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.38
Rot. Bonds1

About methyl 3-oxo-1,2-benzothiazole-6-carboxylate

methyl 3-oxo-1,2-benzothiazole-6-carboxylate (PubChem CID 19076707) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl 3-oxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,2-benzothiazole-6-carboxylate
PubChem CID19076707
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Namemethyl 3-oxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)5-2-3-6-7(4-5)14-10-8(6)11/h2-4H,1H3,(H,10,11)
InChIKeyCUBFALYXYLCKQW-UHFFFAOYSA-N
XLogP1.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 353793
Methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
CID 155514181
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 5062203
Methyl 1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazole-5-carboxylate
CID 14955938
Methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 53301704
Benzoic acid, 2-[(benzoylamino)thio]-, methyl ester
CID 11778802
Methyl 2-(2-fluorobenzoyl)-3-oxo-1,2-benzothiazole-6-carboxylate
CID 53655482
ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate
CID 153359285
2-Hydroxypropyl saccharin-6-carboxylic acid
CID 138376969
Methyl 5-Fluoro-2,3-dihydrobenzo[d]isothiazole-6-carboxylate 1,1-Dioxide
CID 177813717
Benzoic acid, 2-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)thio]-, methyl ester
CID 9926978
Ethyl 2-[(3-oxo-1,2-benzothiazol-2-yl)sulfanyl]benzoate
CID 9967357

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-oxo-1,2-benzothiazole-6-carboxylate (CID 19076707) is methyl 3-oxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-oxo-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(=O)[nH]sc2c1.
What is the InChIKey of methyl 3-oxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is CUBFALYXYLCKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-13-9(12)5-2-3-6-7(4-5)14-10-8(6)11/h2-4H,1H3,(H,10,11).
What are the key properties of methyl 3-oxo-1,2-benzothiazole-6-carboxylate?
methyl 3-oxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 209.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 19076707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).