(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile

C18H12N2O3S — CID 2112293

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O3S/c19-9-11(18-20-12-5-1-4-8-16(12)24-18)17(21)15-10-22-13-6-2-3-7-14(13)23-15/h1-8,11,15H,10H2/t11-,15+/m1/s1
InChIKeyJJUWRDQJHCJIJZ-ABAIWWIYSA-N
MW336.37 g/mol
LogP3.31
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile (PubChem CID 2112293) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
PubChem CID2112293
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O3S/c19-9-11(18-20-12-5-1-4-8-16(12)24-18)17(21)15-10-22-13-6-2-3-7-14(13)23-15/h1-8,11,15H,10H2/t11-,15+/m1/s1
InChIKeyJJUWRDQJHCJIJZ-ABAIWWIYSA-N
XLogP3.31
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
CID 94195963
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 25498305
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
CID 94195968
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4664509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile (CID 2112293) is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile is N#C[C@H](C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile?
The InChIKey is JJUWRDQJHCJIJZ-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c19-9-11(18-20-12-5-1-4-8-16(12)24-18)17(21)15-10-22-13-6-2-3-7-14(13)23-15/h1-8,11,15H,10H2/t11-,15+/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile has a molecular weight of 336.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2112293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).