5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H23N3O3S — CID 10670433

IUPAC5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C24H23N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,18,21H,3,5,13-15H2,(H,26,28,29)/t18-,21?/m0/s1
InChIKeyATPRAFXRZSTZBN-YMXDCFFPSA-N
MW433.53 g/mol
LogP4.18
Rot. Bonds6

About 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10670433) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10670433
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C24H23N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,18,21H,3,5,13-15H2,(H,26,28,29)/t18-,21?/m0/s1
InChIKeyATPRAFXRZSTZBN-YMXDCFFPSA-N
XLogP4.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10670433) is 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1.
What is the InChIKey of 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ATPRAFXRZSTZBN-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H23N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,18,21H,3,5,13-15H2,(H,26,28,29)/t18-,21?/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10670433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).