2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one

C12H13NO2S — CID 104549606

IUPAC2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CC(O)C1CC1
InChIInChI=1S/C12H13NO2S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)16-13/h1-4,8,10,14H,5-7H2
InChIKeyOUVVAFOCSAMFBF-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.83
Rot. Bonds3

About 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one

2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one (PubChem CID 104549606) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
PubChem CID104549606
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CC(O)C1CC1
InChIInChI=1S/C12H13NO2S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)16-13/h1-4,8,10,14H,5-7H2
InChIKeyOUVVAFOCSAMFBF-UHFFFAOYSA-N
XLogP1.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
CID 81435443
5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
CID 81435128
2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
CID 114147581
[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate
CID 141324466
1-(3-oxo-1,2-benzothiazol-2-yl)propan-2-yl N-phenylcarbamate
CID 10806174
2-(2-piperidin-4-yloxyethyl)-1,2-benzothiazol-3-one
CID 81435043
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
CID 81435344
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 59860472
2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
CID 115306831

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one (CID 104549606) is 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CC(O)C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one?
The InChIKey is OUVVAFOCSAMFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)16-13/h1-4,8,10,14H,5-7H2.
What are the key properties of 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one?
2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one has a molecular weight of 235.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 104549606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).