[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C19H15FN2O4S2 — CID 46805898

IUPAC[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H15FN2O4S2/c1-11(23)21-12-6-7-13(14(20)8-12)16(24)9-26-18(25)10-27-19-22-15-4-2-3-5-17(15)28-19/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyRKPJIWAEFWVOFM-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.91
Rot. Bonds7

About [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 46805898) has the molecular formula C19H15FN2O4S2 and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID46805898
Molecular FormulaC19H15FN2O4S2
Molecular Weight418.47 g/mol
Exact Mass418.05
IUPAC Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H15FN2O4S2/c1-11(23)21-12-6-7-13(14(20)8-12)16(24)9-26-18(25)10-27-19-22-15-4-2-3-5-17(15)28-19/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyRKPJIWAEFWVOFM-UHFFFAOYSA-N
XLogP3.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
CID 9358699
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16601030
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 46805898) is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CC(=O)Nc1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is RKPJIWAEFWVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S2/c1-11(23)21-12-6-7-13(14(20)8-12)16(24)9-26-18(25)10-27-19-22-15-4-2-3-5-17(15)28-19/h2-8H,9-10H2,1H3,(H,21,23).
What are the key properties of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 418.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 46805898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).