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

C19H14F2N2O3S2 — CID 2893783

IUPAC1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(F)cc4F)C3=O)sc2c1
InChIInChI=1S/C19H14F2N2O3S2/c1-2-26-11-4-5-13-15(8-11)27-19(22-13)28-16-9-17(24)23(18(16)25)14-6-3-10(20)7-12(14)21/h3-8,16H,2,9H2,1H3
InChIKeyJKXMFBZARISUIJ-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.40
Rot. Bonds5

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

1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2893783) has the molecular formula C19H14F2N2O3S2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2893783
Molecular FormulaC19H14F2N2O3S2
Molecular Weight420.46 g/mol
Exact Mass420.04
IUPAC Name1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc2nc(SC3CC(=O)N(c4ccc(F)cc4F)C3=O)sc2c1
InChIInChI=1S/C19H14F2N2O3S2/c1-2-26-11-4-5-13-15(8-11)27-19(22-13)28-16-9-17(24)23(18(16)25)14-6-3-10(20)7-12(14)21/h3-8,16H,2,9H2,1H3
InChIKeyJKXMFBZARISUIJ-UHFFFAOYSA-N
XLogP4.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.40
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-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2893783) is 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCOc1ccc2nc(SC3CC(=O)N(c4ccc(F)cc4F)C3=O)sc2c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is JKXMFBZARISUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S2/c1-2-26-11-4-5-13-15(8-11)27-19(22-13)28-16-9-17(24)23(18(16)25)14-6-3-10(20)7-12(14)21/h3-8,16H,2,9H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 420.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2893783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).