4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile

C11H9N3O2S — CID 107796090

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CCCS2(=O)=O)cc1C#N
InChIInChI=1S/C11H9N3O2S/c12-7-9-2-3-11(6-10(9)8-13)14-4-1-5-17(14,15)16/h2-3,6H,1,4-5H2
InChIKeyRPYGJEDZODFCRY-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.97
Rot. Bonds1

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile

4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile (PubChem CID 107796090) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
PubChem CID107796090
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CCCS2(=O)=O)cc1C#N
InChIInChI=1S/C11H9N3O2S/c12-7-9-2-3-11(6-10(9)8-13)14-4-1-5-17(14,15)16/h2-3,6H,1,4-5H2
InChIKeyRPYGJEDZODFCRY-UHFFFAOYSA-N
XLogP0.97
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107798481
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
CID 104530048
2,7-bis(1,1-dioxo-1,2-thiazolidin-2-yl)fluoren-9-one
CID 127038162
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 71252747
2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
CID 82864339
4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride
CID 171150549
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55824238
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
N-(4-cyanophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18289205
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
CID 117015258
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile (CID 107796090) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(N2CCCS2(=O)=O)cc1C#N.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile?
The InChIKey is RPYGJEDZODFCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-7-9-2-3-11(6-10(9)8-13)14-4-1-5-17(14,15)16/h2-3,6H,1,4-5H2.
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile has a molecular weight of 247.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107796090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).