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

C25H25N3O3S — CID 10623307

IUPAC5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N2CCC[C@H]2COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc12
InChIInChI=1S/C25H25N3O3S/c1-16-13-23(26-21-7-3-2-6-20(16)21)28-12-4-5-18(28)15-31-19-10-8-17(9-11-19)14-22-24(29)27-25(30)32-22/h2-3,6-11,13,18,22H,4-5,12,14-15H2,1H3,(H,27,29,30)/t18-,22?/m0/s1
InChIKeyLCWSMAYCMOXMRX-HXBUSHRASA-N
MW447.56 g/mol
LogP4.49
Rot. Bonds6

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

5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10623307) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10623307
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N2CCC[C@H]2COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc12
InChIInChI=1S/C25H25N3O3S/c1-16-13-23(26-21-7-3-2-6-20(16)21)28-12-4-5-18(28)15-31-19-10-8-17(9-11-19)14-22-24(29)27-25(30)32-22/h2-3,6-11,13,18,22H,4-5,12,14-15H2,1H3,(H,27,29,30)/t18-,22?/m0/s1
InChIKeyLCWSMAYCMOXMRX-HXBUSHRASA-N
XLogP4.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.49
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-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10623307) is 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(N2CCC[C@H]2COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc12.
What is the InChIKey of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LCWSMAYCMOXMRX-HXBUSHRASA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-13-23(26-21-7-3-2-6-20(16)21)28-12-4-5-18(28)15-31-19-10-8-17(9-11-19)14-22-24(29)27-25(30)32-22/h2-3,6-11,13,18,22H,4-5,12,14-15H2,1H3,(H,27,29,30)/t18-,22?/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.56 g/mol, XLogP of 4.49, 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-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10623307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).