3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione

C16H27NO3S — CID 126538128

IUPAC3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=O
InChIInChI=1S/C16H27NO3S/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3
InChIKeyQWWXENFQLZLIPD-UHFFFAOYSA-N
MW313.46 g/mol
LogP4.09
Rot. Bonds4

About 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione

3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126538128) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione
PubChem CID126538128
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=O
InChIInChI=1S/C16H27NO3S/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3
InChIKeyQWWXENFQLZLIPD-UHFFFAOYSA-N
XLogP4.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione 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 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione (CID 126538128) is 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione is CCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=O.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QWWXENFQLZLIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3.
What are the key properties of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione?
3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 313.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126538128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).