1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile

C11H18N2O2S — CID 55139129

IUPAC1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2CCCS2(=O)=O)CCCCCC1
InChIInChI=1S/C11H18N2O2S/c12-10-11(6-3-1-2-4-7-11)13-8-5-9-16(13,14)15/h1-9H2
InChIKeyGRPMGUBBMHKHEH-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.64
Rot. Bonds1

About 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile

1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile (PubChem CID 55139129) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile
PubChem CID55139129
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2CCCS2(=O)=O)CCCCCC1
InChIInChI=1S/C11H18N2O2S/c12-10-11(6-3-1-2-4-7-11)13-8-5-9-16(13,14)15/h1-9H2
InChIKeyGRPMGUBBMHKHEH-UHFFFAOYSA-N
XLogP1.64
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile (CID 55139129) is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile is N#CC1(N2CCCS2(=O)=O)CCCCCC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile?
The InChIKey is GRPMGUBBMHKHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c12-10-11(6-3-1-2-4-7-11)13-8-5-9-16(13,14)15/h1-9H2.
What are the key properties of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile?
1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile has a molecular weight of 242.34 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55139129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).