3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione

C19H16N2O4S2 — CID 2891000

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C19H16N2O4S2/c1-24-11-7-8-14(25-2)13(9-11)21-17(22)10-16(18(21)23)27-19-20-12-5-3-4-6-15(12)26-19/h3-9,16H,10H2,1-2H3
InChIKeyHSXGWEXIJUHZLK-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.74
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2891000) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2891000
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C19H16N2O4S2/c1-24-11-7-8-14(25-2)13(9-11)21-17(22)10-16(18(21)23)27-19-20-12-5-3-4-6-15(12)26-19/h3-9,16H,10H2,1-2H3
InChIKeyHSXGWEXIJUHZLK-UHFFFAOYSA-N
XLogP3.74
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.74
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-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 2891000) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(OC)c(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is HSXGWEXIJUHZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-24-11-7-8-14(25-2)13(9-11)21-17(22)10-16(18(21)23)27-19-20-12-5-3-4-6-15(12)26-19/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 400.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2891000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).