3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C19H16N2O3S2 — CID 2915191

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H16N2O3S2/c1-2-24-13-9-7-12(8-10-13)21-17(22)11-16(18(21)23)26-19-20-14-5-3-4-6-15(14)25-19/h3-10,16H,2,11H2,1H3
InChIKeyVKRYXOHNMVYCEN-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.12
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2915191) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2915191
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H16N2O3S2/c1-2-24-13-9-7-12(8-10-13)21-17(22)11-16(18(21)23)26-19-20-14-5-3-4-6-15(14)25-19/h3-10,16H,2,11H2,1H3
InChIKeyVKRYXOHNMVYCEN-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-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 2915191) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is VKRYXOHNMVYCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-2-24-13-9-7-12(8-10-13)21-17(22)11-16(18(21)23)26-19-20-14-5-3-4-6-15(14)25-19/h3-10,16H,2,11H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-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-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2915191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).