(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C21H20N2O4S — CID 7186546

IUPAC(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-14-18(15(2)27-23-14)13-28-19-11-7-6-10-17(19)21(25)26-12-20(24)22-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyAKFYNGBXXLPYCI-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.38
Rot. Bonds7

About (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 7186546) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID7186546
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-14-18(15(2)27-23-14)13-28-19-11-7-6-10-17(19)21(25)26-12-20(24)22-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyAKFYNGBXXLPYCI-UHFFFAOYSA-N
XLogP4.38
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 30926410
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751139
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 18079661
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751958
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751332
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186566
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 38008055
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 38021284
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 7186546) is (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is AKFYNGBXXLPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-18(15(2)27-23-14)13-28-19-11-7-6-10-17(19)21(25)26-12-20(24)22-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,24).
What are the key properties of (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 7186546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).