1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione

C20H18N2O3S — CID 2929714

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O3S/c1-12-3-5-13(6-4-12)9-14-10-18(23)22(19(14)24)20-21-16-8-7-15(25-2)11-17(16)26-20/h3-8,11,14H,9-10H2,1-2H3
InChIKeyFESAOTZXOLSDPA-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.74
Rot. Bonds4

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 2929714) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID2929714
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O3S/c1-12-3-5-13(6-4-12)9-14-10-18(23)22(19(14)24)20-21-16-8-7-15(25-2)11-17(16)26-20/h3-8,11,14H,9-10H2,1-2H3
InChIKeyFESAOTZXOLSDPA-UHFFFAOYSA-N
XLogP3.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione (CID 2929714) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione is COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is FESAOTZXOLSDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-3-5-13(6-4-12)9-14-10-18(23)22(19(14)24)20-21-16-8-7-15(25-2)11-17(16)26-20/h3-8,11,14H,9-10H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 366.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2929714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).