5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione

C17H23N3O3S — CID 89110136

IUPAC5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N2CC[C@H](N(C)C)C2)c(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C17H23N3O3S/c1-19(2)12-6-7-20(10-12)14-5-4-13(23-3)8-11(14)9-15-16(21)18-17(22)24-15/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H,18,21,22)/t12-,15?/m0/s1
InChIKeySQZBKJVTWUKIPC-SFVWDYPZSA-N
MW349.46 g/mol
LogP1.73
Rot. Bonds5

About 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 89110136) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID89110136
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N2CC[C@H](N(C)C)C2)c(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C17H23N3O3S/c1-19(2)12-6-7-20(10-12)14-5-4-13(23-3)8-11(14)9-15-16(21)18-17(22)24-15/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H,18,21,22)/t12-,15?/m0/s1
InChIKeySQZBKJVTWUKIPC-SFVWDYPZSA-N
XLogP1.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-2-(pyrrolidin-2-ylmethyl)phenyl]pyrrolidine
CID 117405725
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035
2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 161083747
5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123493788
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 13103774
5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310674
1-[4-methoxy-2-(piperidin-3-ylmethyl)phenyl]piperidine
CID 117466204
ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 90798505
6-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309665
5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139709213
4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
CID 89335384

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 89110136) is 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(N2CC[C@H](N(C)C)C2)c(CC2SC(=O)NC2=O)c1.
What is the InChIKey of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SQZBKJVTWUKIPC-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19(2)12-6-7-20(10-12)14-5-4-13(23-3)8-11(14)9-15-16(21)18-17(22)24-15/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H,18,21,22)/t12-,15?/m0/s1.
What are the key properties of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 349.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).