(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione

C22H21N3O3S — CID 2118343

IUPAC(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCOCC5)C4=O)cc3)sc2c1
InChIInChI=1S/C22H21N3O3S/c1-14-2-7-17-19(12-14)29-21(23-17)15-3-5-16(6-4-15)25-20(26)13-18(22(25)27)24-8-10-28-11-9-24/h2-7,12,18H,8-11,13H2,1H3/t18-/m0/s1
InChIKeyHCVHNNNZEYHXQM-SFHVURJKSA-N
MW407.50 g/mol
LogP3.24
Rot. Bonds3

About (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione

(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione (PubChem CID 2118343) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
PubChem CID2118343
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCOCC5)C4=O)cc3)sc2c1
InChIInChI=1S/C22H21N3O3S/c1-14-2-7-17-19(12-14)29-21(23-17)15-3-5-16(6-4-15)25-20(26)13-18(22(25)27)24-8-10-28-11-9-24/h2-7,12,18H,8-11,13H2,1H3/t18-/m0/s1
InChIKeyHCVHNNNZEYHXQM-SFHVURJKSA-N
XLogP3.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 100911154
3-(2,6-dimethylmorpholin-4-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 2927932
(3S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1230638
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1023406
(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 30633686
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 40561365
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 3314754
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]morpholine-4-carboxamide
CID 3261830
N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23801928
1-(4-methoxyphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2732615
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 23886988

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione (CID 2118343) is (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCOCC5)C4=O)cc3)sc2c1.
What is the InChIKey of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione?
The InChIKey is HCVHNNNZEYHXQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-2-7-17-19(12-14)29-21(23-17)15-3-5-16(6-4-15)25-20(26)13-18(22(25)27)24-8-10-28-11-9-24/h2-7,12,18H,8-11,13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione?
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione has a molecular weight of 407.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2118343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).