4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile

C13H16N2O4S — CID 171901948

IUPAC4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O4S/c14-6-5-12(16)13(17)10-3-1-4-11(9-10)15-7-2-8-20(15,18)19/h1,3-4,9,12-13,16-17H,2,5,7-8H2
InChIKeyIIPFEKGUWPVWMW-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.53
Rot. Bonds4

About 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901948) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901948
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O4S/c14-6-5-12(16)13(17)10-3-1-4-11(9-10)15-7-2-8-20(15,18)19/h1,3-4,9,12-13,16-17H,2,5,7-8H2
InChIKeyIIPFEKGUWPVWMW-UHFFFAOYSA-N
XLogP0.53
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820859
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171900157
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891200
N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-N-methylacetamide
CID 146128516
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
N-[1-[3-(1,1-dioxothiazinan-2-yl)phenyl]ethyl]propan-1-amine
CID 116814547
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 60813165
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
N-[(4-cyclopropylphenyl)methyl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine
CID 126827114
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901698
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(thiolan-2-ylmethyl)ethanamine
CID 84589128

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile (CID 171901948) is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is IIPFEKGUWPVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-6-5-12(16)13(17)10-3-1-4-11(9-10)15-7-2-8-20(15,18)19/h1,3-4,9,12-13,16-17H,2,5,7-8H2.
What are the key properties of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 296.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).