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

C20H18N2O4S2 — CID 2889708

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4cccc(OC)c4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O4S2/c1-3-26-14-7-8-15-16(10-14)27-20(21-15)28-17-11-18(23)22(19(17)24)12-5-4-6-13(9-12)25-2/h4-10,17H,3,11H2,1-2H3
InChIKeyQSBJYJURKGLNIP-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.13
Rot. Bonds6

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

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2889708) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2889708
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4cccc(OC)c4)C3=O)sc2c1
InChIInChI=1S/C20H18N2O4S2/c1-3-26-14-7-8-15-16(10-14)27-20(21-15)28-17-11-18(23)22(19(17)24)12-5-4-6-13(9-12)25-2/h4-10,17H,3,11H2,1-2H3
InChIKeyQSBJYJURKGLNIP-UHFFFAOYSA-N
XLogP4.13
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 2889708) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc2nc(SC3CC(=O)N(c4cccc(OC)c4)C3=O)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QSBJYJURKGLNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-3-26-14-7-8-15-16(10-14)27-20(21-15)28-17-11-18(23)22(19(17)24)12-5-4-6-13(9-12)25-2/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 414.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2889708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).