1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid

C12H11NO3S — CID 115450800

IUPAC1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C12H11NO3S/c14-10-8-3-1-2-4-9(8)17-13(10)7-12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyFEVDUJJVGBFGDF-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.93
Rot. Bonds3

About 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid

1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450800) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID115450800
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C12H11NO3S/c14-10-8-3-1-2-4-9(8)17-13(10)7-12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyFEVDUJJVGBFGDF-UHFFFAOYSA-N
XLogP1.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 115450800) is 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cn2sc3ccccc3c2=O)CC1.
What is the InChIKey of 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FEVDUJJVGBFGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-10-8-3-1-2-4-9(8)17-13(10)7-12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16).
What are the key properties of 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).