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

C21H20N2O4S2 — CID 2891081

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc4ccc(OCC)cc4s3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3
InChIKeySDFIPMIGUKEEOE-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.52
Rot. Bonds7

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

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2891081) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2891081
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc4ccc(OCC)cc4s3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3
InChIKeySDFIPMIGUKEEOE-UHFFFAOYSA-N
XLogP4.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.52
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-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 2891081) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(Sc3nc4ccc(OCC)cc4s3)C2=O)cc1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is SDFIPMIGUKEEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3.
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 428.54 g/mol, XLogP of 4.52, 7 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-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2891081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).