[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H14FNO4S — CID 2686346

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccc(F)cc1
InChIInChI=1S/C19H14FNO4S/c20-13-7-5-12(6-8-13)15(22)11-25-18(24)19-10-9-17(23)21(19)14-3-1-2-4-16(14)26-19/h1-8H,9-11H2/t19-/m1/s1
InChIKeyYOIBDNKAKAUZHO-LJQANCHMSA-N
MW371.39 g/mol
LogP3.18
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2686346) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2686346
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccc(F)cc1
InChIInChI=1S/C19H14FNO4S/c20-13-7-5-12(6-8-13)15(22)11-25-18(24)19-10-9-17(23)21(19)14-3-1-2-4-16(14)26-19/h1-8H,9-11H2/t19-/m1/s1
InChIKeyYOIBDNKAKAUZHO-LJQANCHMSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2686346) is [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is YOIBDNKAKAUZHO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14FNO4S/c20-13-7-5-12(6-8-13)15(22)11-25-18(24)19-10-9-17(23)21(19)14-3-1-2-4-16(14)26-19/h1-8H,9-11H2/t19-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2686346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).