[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C21H18ClFN2O3S2 — CID 55516623

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O3S2/c1-12(20(26)25-19-8-5-15(23)9-18(19)22)28-21(27)14-3-6-17(7-4-14)30-11-16-10-29-13(2)24-16/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyONUKSJXBQODNOR-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.72
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55516623) has the molecular formula C21H18ClFN2O3S2 and a molecular weight of 464.97 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID55516623
Molecular FormulaC21H18ClFN2O3S2
Molecular Weight464.97 g/mol
Exact Mass464.04
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O3S2/c1-12(20(26)25-19-8-5-15(23)9-18(19)22)28-21(27)14-3-6-17(7-4-14)30-11-16-10-29-13(2)24-16/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyONUKSJXBQODNOR-UHFFFAOYSA-N
XLogP5.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042712
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46545403
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042705
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 24620693
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 55516623) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cc2)cs1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is ONUKSJXBQODNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S2/c1-12(20(26)25-19-8-5-15(23)9-18(19)22)28-21(27)14-3-6-17(7-4-14)30-11-16-10-29-13(2)24-16/h3-10,12H,11H2,1-2H3,(H,25,26).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 464.97 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55516623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).