1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione

C20H23N3O3S — CID 30805113

IUPAC1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H23N3O3S/c24-18-8-9-19(25)22(18)10-12-27-20-21-13-17(15-5-2-1-3-6-15)23(20)14-16-7-4-11-26-16/h1-3,5-6,13,16H,4,7-12,14H2/t16-/m0/s1
InChIKeyPVXDQUNUPLXDIX-INIZCTEOSA-N
MW385.49 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione

1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 30805113) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID30805113
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H23N3O3S/c24-18-8-9-19(25)22(18)10-12-27-20-21-13-17(15-5-2-1-3-6-15)23(20)14-16-7-4-11-26-16/h1-3,5-6,13,16H,4,7-12,14H2/t16-/m0/s1
InChIKeyPVXDQUNUPLXDIX-INIZCTEOSA-N
XLogP2.97
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857235
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
CID 24591731
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30862352
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
9-methyl-2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42933006
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione (CID 30805113) is 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is PVXDQUNUPLXDIX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-18-8-9-19(25)22(18)10-12-27-20-21-13-17(15-5-2-1-3-6-15)23(20)14-16-7-4-11-26-16/h1-3,5-6,13,16H,4,7-12,14H2/t16-/m0/s1.
What are the key properties of 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 385.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 30805113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).