[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C22H21NO3S2 — CID 18229352

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C22H21NO3S2/c1-3-16-8-10-17(11-9-16)21(24)15(2)26-22(25)19-6-4-5-7-20(19)28-13-18-12-27-14-23-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyHZURHFLATRUELB-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.43
Rot. Bonds8

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18229352) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18229352
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C22H21NO3S2/c1-3-16-8-10-17(11-9-16)21(24)15(2)26-22(25)19-6-4-5-7-20(19)28-13-18-12-27-14-23-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyHZURHFLATRUELB-UHFFFAOYSA-N
XLogP5.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522849
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066775
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155278
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55558078
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
N'-[2-(2-ethylphenoxy)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55536973
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538053
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760769
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 42894160

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18229352) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CCc1ccc(C(=O)C(C)OC(=O)c2ccccc2SCc2cscn2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is HZURHFLATRUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-3-16-8-10-17(11-9-16)21(24)15(2)26-22(25)19-6-4-5-7-20(19)28-13-18-12-27-14-23-18/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 411.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18229352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).