1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C18H20N4O3S — CID 9244285

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C18H20N4O3S/c1-11(2)22-17(24)16(23)21(18(22)25)10-20-9-5-7-13(20)15-19-12-6-3-4-8-14(12)26-15/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyOPUBXVYIESRWHC-ZDUSSCGKSA-N
MW372.45 g/mol
LogP2.59
Rot. Bonds4

About 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 9244285) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID9244285
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C18H20N4O3S/c1-11(2)22-17(24)16(23)21(18(22)25)10-20-9-5-7-13(20)15-19-12-6-3-4-8-14(12)26-15/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyOPUBXVYIESRWHC-ZDUSSCGKSA-N
XLogP2.59
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 18093302
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9241597
3-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475425
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475426
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31388680
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17453637
3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 17479641

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 9244285) is 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is OPUBXVYIESRWHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11(2)22-17(24)16(23)21(18(22)25)10-20-9-5-7-13(20)15-19-12-6-3-4-8-14(12)26-15/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 372.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9244285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).