(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione

C19H16N2O2S — CID 7335607

IUPAC(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
SMILESC[C@H](c1ccccc1)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C19H16N2O2S/c1-12(13-7-3-2-4-8-13)14-11-17(22)21(18(14)23)19-20-15-9-5-6-10-16(15)24-19/h2-10,12,14H,11H2,1H3/t12-,14-/m1/s1
InChIKeyZJKZQWDJEDGZFL-TZMCWYRMSA-N
MW336.42 g/mol
LogP3.98
Rot. Bonds3

About (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione

(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione (PubChem CID 7335607) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
PubChem CID7335607
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
SMILESC[C@H](c1ccccc1)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C19H16N2O2S/c1-12(13-7-3-2-4-8-13)14-11-17(22)21(18(14)23)19-20-15-9-5-6-10-16(15)24-19/h2-10,12,14H,11H2,1H3/t12-,14-/m1/s1
InChIKeyZJKZQWDJEDGZFL-TZMCWYRMSA-N
XLogP3.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
CID 1250566
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818
(3R)-1-(4-ethoxyphenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 774582
1-(4-ethoxyphenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865903
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 1079268
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 154399429

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione (CID 7335607) is (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione is C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1=O.
What is the InChIKey of (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione?
The InChIKey is ZJKZQWDJEDGZFL-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12(13-7-3-2-4-8-13)14-11-17(22)21(18(14)23)19-20-15-9-5-6-10-16(15)24-19/h2-10,12,14H,11H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione?
(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione has a molecular weight of 336.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7335607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).