3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione

C22H20F2N4O2S — CID 17479641

IUPAC3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCCC2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C22H20F2N4O2S/c1-22(13-8-9-14(23)15(24)11-13)20(29)28(21(30)26-22)12-27-10-4-6-17(27)19-25-16-5-2-3-7-18(16)31-19/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,26,30)
InChIKeyZEDJCQHNOLGCDG-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.14
Rot. Bonds4

About 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione

3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 17479641) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID17479641
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCCC2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C22H20F2N4O2S/c1-22(13-8-9-14(23)15(24)11-13)20(29)28(21(30)26-22)12-27-10-4-6-17(27)19-25-16-5-2-3-7-18(16)31-19/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,26,30)
InChIKeyZEDJCQHNOLGCDG-UHFFFAOYSA-N
XLogP4.14
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 124838286
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
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31388680
(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
3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 24563642
1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9244285
(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 31444421
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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41183639
1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 18093302
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione (CID 17479641) is 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione is CC1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCCC2c2nc3ccccc3s2)C1=O.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is ZEDJCQHNOLGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-22(13-8-9-14(23)15(24)11-13)20(29)28(21(30)26-22)12-27-10-4-6-17(27)19-25-16-5-2-3-7-18(16)31-19/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,26,30).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione?
3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 442.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 17479641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).