[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C22H20N2O5S — CID 17468422

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)C12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H20N2O5S/c1-13(25)15-7-3-4-8-16(15)23-20(27)14(2)29-21(28)22-12-11-19(26)24(22)17-9-5-6-10-18(17)30-22/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyOFTNUTKKTCYZHW-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.39
Rot. Bonds5

About [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17468422) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17468422
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)C12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H20N2O5S/c1-13(25)15-7-3-4-8-16(15)23-20(27)14(2)29-21(28)22-12-11-19(26)24(22)17-9-5-6-10-18(17)30-22/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyOFTNUTKKTCYZHW-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706440
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 26007804
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706457
[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41409669
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45353063
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42883759
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 8569468
[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2642767
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17468422) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CC(=O)c1ccccc1NC(=O)C(C)OC(=O)C12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is OFTNUTKKTCYZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13(25)15-7-3-4-8-16(15)23-20(27)14(2)29-21(28)22-12-11-19(26)24(22)17-9-5-6-10-18(17)30-22/h3-10,14H,11-12H2,1-2H3,(H,23,27).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17468422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).