5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H30N2O5S — CID 101228565

IUPAC5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCO[C@@H]1CN(C)C(CCOc2ccc(CC3SC(=O)NC3=O)cc2)[C@@H]1OCC
InChIInChI=1S/C21H30N2O5S/c1-4-26-17-13-23(3)16(19(17)27-5-2)10-11-28-15-8-6-14(7-9-15)12-18-20(24)22-21(25)29-18/h6-9,16-19H,4-5,10-13H2,1-3H3,(H,22,24,25)/t16?,17-,18?,19+/m1/s1
InChIKeyQQOIHNKPCLSURR-CHPDAQJUSA-N
MW422.55 g/mol
LogP2.47
Rot. Bonds10

About 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 101228565) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID101228565
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCO[C@@H]1CN(C)C(CCOc2ccc(CC3SC(=O)NC3=O)cc2)[C@@H]1OCC
InChIInChI=1S/C21H30N2O5S/c1-4-26-17-13-23(3)16(19(17)27-5-2)10-11-28-15-8-6-14(7-9-15)12-18-20(24)22-21(25)29-18/h6-9,16-19H,4-5,10-13H2,1-3H3,(H,22,24,25)/t16?,17-,18?,19+/m1/s1
InChIKeyQQOIHNKPCLSURR-CHPDAQJUSA-N
XLogP2.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-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 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 101228565) is 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCO[C@@H]1CN(C)C(CCOc2ccc(CC3SC(=O)NC3=O)cc2)[C@@H]1OCC.
What is the InChIKey of 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QQOIHNKPCLSURR-CHPDAQJUSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-4-26-17-13-23(3)16(19(17)27-5-2)10-11-28-15-8-6-14(7-9-15)12-18-20(24)22-21(25)29-18/h6-9,16-19H,4-5,10-13H2,1-3H3,(H,22,24,25)/t16?,17-,18?,19+/m1/s1.
What are the key properties of 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(3S,4R)-3,4-diethoxy-1-methylpyrrolidin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 101228565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).