[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C24H19FN2O3S — CID 23944162

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H19FN2O3S/c1-2-20(22(28)26-16-13-11-15(25)12-14-16)30-24(29)18-8-4-3-7-17(18)23-27-19-9-5-6-10-21(19)31-23/h3-14,20H,2H2,1H3,(H,26,28)
InChIKeyDUPJSTLDZPYQLU-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.68
Rot. Bonds6

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23944162) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID23944162
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H19FN2O3S/c1-2-20(22(28)26-16-13-11-15(25)12-14-16)30-24(29)18-8-4-3-7-17(18)23-27-19-9-5-6-10-21(19)31-23/h3-14,20H,2H2,1H3,(H,26,28)
InChIKeyDUPJSTLDZPYQLU-UHFFFAOYSA-N
XLogP5.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23916330
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
CID 23774105
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23888179
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23860525
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[2-(1,3-benzothiazol-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 132514009
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
(2R)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42278690
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23944162) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is DUPJSTLDZPYQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S/c1-2-20(22(28)26-16-13-11-15(25)12-14-16)30-24(29)18-8-4-3-7-17(18)23-27-19-9-5-6-10-21(19)31-23/h3-14,20H,2H2,1H3,(H,26,28).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 434.49 g/mol, XLogP of 5.68, 6 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] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23944162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).