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

C18H19N3O3S2 — CID 67849871

IUPAC4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)C(=O)S1
InChIInChI=1S/C18H19N3O3S2/c22-16-15(20-18(23)26-16)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,20,23)/t13-,15?/m0/s1
InChIKeySKJUEMFGNJETCJ-CFMCSPIPSA-N
MW389.50 g/mol
LogP3.09
Rot. Bonds6

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

4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67849871) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID67849871
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)C(=O)S1
InChIInChI=1S/C18H19N3O3S2/c22-16-15(20-18(23)26-16)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,20,23)/t13-,15?/m0/s1
InChIKeySKJUEMFGNJETCJ-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 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 67849871) is 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is SKJUEMFGNJETCJ-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c22-16-15(20-18(23)26-16)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,20,23)/t13-,15?/m0/s1.
What are the key properties of 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-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 4-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67849871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).