(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

C27H25N3O3S — CID 1230640

IUPAC(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1CCN[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIInChI=1S/C27H25N3O3S/c1-17-7-12-21-24(15-17)34-26(29-21)19-8-10-20(11-9-19)30-25(31)16-22(27(30)32)28-14-13-18-5-3-4-6-23(18)33-2/h3-12,15,22,28H,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyYYPHLVOICVDCFI-QFIPXVFZSA-N
MW471.58 g/mol
LogP4.74
Rot. Bonds7

About (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 1230640) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID1230640
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1CCN[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIInChI=1S/C27H25N3O3S/c1-17-7-12-21-24(15-17)34-26(29-21)19-8-10-20(11-9-19)30-25(31)16-22(27(30)32)28-14-13-18-5-3-4-6-23(18)33-2/h3-12,15,22,28H,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyYYPHLVOICVDCFI-QFIPXVFZSA-N
XLogP4.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4564696
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4206873
(3R)-3-[2-(2-methoxyphenyl)ethylamino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 822039
1-(4-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
CID 2927944
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 97267744
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 40561365
3-[2-(2-chlorophenyl)ethylamino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4106401
N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23745227
(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 30633686
(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
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2118343
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 1230640) is (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is COc1ccccc1CCN[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O.
What is the InChIKey of (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is YYPHLVOICVDCFI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-7-12-21-24(15-17)34-26(29-21)19-8-10-20(11-9-19)30-25(31)16-22(27(30)32)28-14-13-18-5-3-4-6-23(18)33-2/h3-12,15,22,28H,13-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 471.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-methoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1230640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).