[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C21H21NO3S2 — CID 7898874

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21NO3S2/c1-3-14(2)15-8-10-16(11-9-15)18(23)12-25-20(24)13-26-21-22-17-6-4-5-7-19(17)27-21/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyUIMOQEGWHOHUTG-AWEZNQCLSA-N
MW399.54 g/mol
LogP5.33
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 7898874) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID7898874
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21NO3S2/c1-3-14(2)15-8-10-16(11-9-15)18(23)12-25-20(24)13-26-21-22-17-6-4-5-7-19(17)27-21/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyUIMOQEGWHOHUTG-AWEZNQCLSA-N
XLogP5.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4851609
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899054
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 3575637
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805898
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 7898874) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CC[C@H](C)c1ccc(C(=O)COC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is UIMOQEGWHOHUTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-3-14(2)15-8-10-16(11-9-15)18(23)12-25-20(24)13-26-21-22-17-6-4-5-7-19(17)27-21/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 399.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7898874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).