[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C22H20ClFN2O4S — CID 55420743

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H20ClFN2O4S/c1-12-17(13(2)30-26-12)11-31-20-7-5-4-6-16(20)22(28)29-14(3)21(27)25-19-9-8-15(23)10-18(19)24/h4-10,14H,11H2,1-3H3,(H,25,27)
InChIKeyJQPHWMJYVOPDQS-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.56
Rot. Bonds7

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55420743) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID55420743
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H20ClFN2O4S/c1-12-17(13(2)30-26-12)11-31-20-7-5-4-6-16(20)22(28)29-14(3)21(27)25-19-9-8-15(23)10-18(19)24/h4-10,14H,11H2,1-3H3,(H,25,27)
InChIKeyJQPHWMJYVOPDQS-UHFFFAOYSA-N
XLogP5.56
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420787
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059645
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 40834634
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 24526366
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306877
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 55420743) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is JQPHWMJYVOPDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-12-17(13(2)30-26-12)11-31-20-7-5-4-6-16(20)22(28)29-14(3)21(27)25-19-9-8-15(23)10-18(19)24/h4-10,14H,11H2,1-3H3,(H,25,27).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 462.93 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).