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

C19H14F2N2O4S — CID 2687571

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N2O4S/c20-11-5-6-13(12(21)9-11)22-16(24)10-27-18(26)19-8-7-17(25)23(19)14-3-1-2-4-15(14)28-19/h1-6,9H,7-8,10H2,(H,22,24)/t19-/m0/s1
InChIKeyLYDDXTWOSROMON-IBGZPJMESA-N
MW404.39 g/mol
LogP3.08
Rot. Bonds4

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

[2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2687571) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2687571
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N2O4S/c20-11-5-6-13(12(21)9-11)22-16(24)10-27-18(26)19-8-7-17(25)23(19)14-3-1-2-4-15(14)28-19/h1-6,9H,7-8,10H2,(H,22,24)/t19-/m0/s1
InChIKeyLYDDXTWOSROMON-IBGZPJMESA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-Chloroanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16280074
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 4312027
[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2624899
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2625488
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684762
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684764
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686751
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686754
[1-Oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17486430
[1-(4-Fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17493025
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17518001
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 24231265

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2687571) is [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is LYDDXTWOSROMON-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c20-11-5-6-13(12(21)9-11)22-16(24)10-27-18(26)19-8-7-17(25)23(19)14-3-1-2-4-15(14)28-19/h1-6,9H,7-8,10H2,(H,22,24)/t19-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2687571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).