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

C21H20N2O3S2 — CID 2871046

IUPAC1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)c(C)c4)C3=O)sc2c1
InChIInChI=1S/C21H20N2O3S2/c1-4-26-15-7-8-16-17(10-15)27-21(22-16)28-18-11-19(24)23(20(18)25)14-6-5-12(2)13(3)9-14/h5-10,18H,4,11H2,1-3H3
InChIKeyCIECHWBGAXWZBK-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.74
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2871046) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2871046
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)c(C)c4)C3=O)sc2c1
InChIInChI=1S/C21H20N2O3S2/c1-4-26-15-7-8-16-17(10-15)27-21(22-16)28-18-11-19(24)23(20(18)25)14-6-5-12(2)13(3)9-14/h5-10,18H,4,11H2,1-3H3
InChIKeyCIECHWBGAXWZBK-UHFFFAOYSA-N
XLogP4.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.74
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 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2871046) is 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)c(C)c4)C3=O)sc2c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is CIECHWBGAXWZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-4-26-15-7-8-16-17(10-15)27-21(22-16)28-18-11-19(24)23(20(18)25)14-6-5-12(2)13(3)9-14/h5-10,18H,4,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 412.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2871046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).