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

C20H18N2O3S2 — CID 2871775

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)cc4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O3S2/c1-3-25-14-8-9-15-16(10-14)26-20(21-15)27-17-11-18(23)22(19(17)24)13-6-4-12(2)5-7-13/h4-10,17H,3,11H2,1-2H3
InChIKeyJEFFSWBJQQLALZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.43
Rot. Bonds5

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

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2871775) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2871775
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)cc4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O3S2/c1-3-25-14-8-9-15-16(10-14)26-20(21-15)27-17-11-18(23)22(19(17)24)13-6-4-12(2)5-7-13/h4-10,17H,3,11H2,1-2H3
InChIKeyJEFFSWBJQQLALZ-UHFFFAOYSA-N
XLogP4.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 2871775) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione is CCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)cc4)C3=O)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JEFFSWBJQQLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-3-25-14-8-9-15-16(10-14)26-20(21-15)27-17-11-18(23)22(19(17)24)13-6-4-12(2)5-7-13/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 398.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2871775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).