3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione

C20H24N4O3S — CID 41144846

IUPAC3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-20(2)18(26)24(19(27)22-20)12-6-10-16(25)23-11-5-8-14(23)17-21-13-7-3-4-9-15(13)28-17/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyFIBKFXHAIQARIF-AWEZNQCLSA-N
MW400.50 g/mol
LogP3.07
Rot. Bonds5

About 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione

3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 41144846) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID41144846
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-20(2)18(26)24(19(27)22-20)12-6-10-16(25)23-11-5-8-14(23)17-21-13-7-3-4-9-15(13)28-17/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyFIBKFXHAIQARIF-AWEZNQCLSA-N
XLogP3.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 55416101
(5R)-3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 41193621
1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
CID 71664697
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
5,5-dimethyl-3-[4-oxo-4-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]butyl]imidazolidine-2,4-dione
CID 94117692
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 51183566
4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 25380195
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione (CID 41144846) is 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O.
What is the InChIKey of 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is FIBKFXHAIQARIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2)18(26)24(19(27)22-20)12-6-10-16(25)23-11-5-8-14(23)17-21-13-7-3-4-9-15(13)28-17/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 400.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 41144846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).