[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H19FN2O4S — CID 17493025

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-2-16(19(26)23-14-9-7-13(22)8-10-14)28-20(27)21-12-11-18(25)24(21)15-5-3-4-6-17(15)29-21/h3-10,16H,2,11-12H2,1H3,(H,23,26)
InChIKeyWOJLHLQSIWBQPT-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.71
Rot. Bonds5

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17493025) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17493025
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-2-16(19(26)23-14-9-7-13(22)8-10-14)28-20(27)21-12-11-18(25)24(21)15-5-3-4-6-17(15)29-21/h3-10,16H,2,11-12H2,1H3,(H,23,26)
InChIKeyWOJLHLQSIWBQPT-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17493025) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is WOJLHLQSIWBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-2-16(19(26)23-14-9-7-13(22)8-10-14)28-20(27)21-12-11-18(25)24(21)15-5-3-4-6-17(15)29-21/h3-10,16H,2,11-12H2,1H3,(H,23,26).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17493025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).