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

C19H16N2O3S2 — CID 2873940

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccccc4)C3=O)sc2c1
InChIInChI=1S/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3
InChIKeyIWOLKRZZEWNHDI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.12
Rot. Bonds5

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

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2873940) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2873940
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccccc4)C3=O)sc2c1
InChIInChI=1S/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3
InChIKeyIWOLKRZZEWNHDI-UHFFFAOYSA-N
XLogP4.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.12
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-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 2873940) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is CCOc1ccc2nc(SC3CC(=O)N(c4ccccc4)C3=O)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is IWOLKRZZEWNHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3.
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 384.48 g/mol, XLogP of 4.12, 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-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2873940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).