(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

C21H19N3O2S — CID 40561365

IUPAC(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](NC5CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C21H19N3O2S/c1-12-2-9-16-18(10-12)27-20(23-16)13-3-7-15(8-4-13)24-19(25)11-17(21(24)26)22-14-5-6-14/h2-4,7-10,14,17,22H,5-6,11H2,1H3/t17-/m1/s1
InChIKeyYCHNTRIIGCJEJW-QGZVFWFLSA-N
MW377.47 g/mol
LogP3.66
Rot. Bonds4

About (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 40561365) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID40561365
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](NC5CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C21H19N3O2S/c1-12-2-9-16-18(10-12)27-20(23-16)13-3-7-15(8-4-13)24-19(25)11-17(21(24)26)22-14-5-6-14/h2-4,7-10,14,17,22H,5-6,11H2,1H3/t17-/m1/s1
InChIKeyYCHNTRIIGCJEJW-QGZVFWFLSA-N
XLogP3.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 97267744
3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4564696
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2118343
(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
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4206873
(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1230640
3-(2,6-dimethylmorpholin-4-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 2927932
(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
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 3314754
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1023406
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 (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 40561365) is (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](NC5CC5)C4=O)cc3)sc2c1.
What is the InChIKey of (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is YCHNTRIIGCJEJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-2-9-16-18(10-12)27-20(23-16)13-3-7-15(8-4-13)24-19(25)11-17(21(24)26)22-14-5-6-14/h2-4,7-10,14,17,22H,5-6,11H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 377.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 40561365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).