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

C18H19N3O3S2 — CID 22848899

IUPAC5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1
InChIInChI=1S/C18H19N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9,13,15H,1-2,8,10-11H2,(H,20,22,23)/t13-,15?/m0/s1
InChIKeyIDJXRWBNYJLAMG-CFMCSPIPSA-N
MW389.50 g/mol
LogP3.09
Rot. Bonds6

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

5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22848899) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID22848899
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1
InChIInChI=1S/C18H19N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9,13,15H,1-2,8,10-11H2,(H,20,22,23)/t13-,15?/m0/s1
InChIKeyIDJXRWBNYJLAMG-CFMCSPIPSA-N
XLogP3.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22848899) is 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1.
What is the InChIKey of 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IDJXRWBNYJLAMG-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9,13,15H,1-2,8,10-11H2,(H,20,22,23)/t13-,15?/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 389.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22848899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).