[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C20H15F2NO3S2 — CID 24620693

IUPAC[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OCC(=O)c3ccc(F)cc3F)cc2)cs1
InChIInChI=1S/C20H15F2NO3S2/c1-12-23-15(10-27-12)11-28-16-5-2-13(3-6-16)20(25)26-9-19(24)17-7-4-14(21)8-18(17)22/h2-8,10H,9,11H2,1H3
InChIKeyGSJJJHPKEWBYPC-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.06
Rot. Bonds7

About [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 24620693) has the molecular formula C20H15F2NO3S2 and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID24620693
Molecular FormulaC20H15F2NO3S2
Molecular Weight419.47 g/mol
Exact Mass419.05
IUPAC Name[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OCC(=O)c3ccc(F)cc3F)cc2)cs1
InChIInChI=1S/C20H15F2NO3S2/c1-12-23-15(10-27-12)11-28-16-5-2-13(3-6-16)20(25)26-9-19(24)17-7-4-14(21)8-18(17)22/h2-8,10H,9,11H2,1H3
InChIKeyGSJJJHPKEWBYPC-UHFFFAOYSA-N
XLogP5.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 18149571
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112598
N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 56536954
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112804
methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 95274624
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 31167855
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 31167511
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510669
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24518985

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 24620693) is [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OCC(=O)c3ccc(F)cc3F)cc2)cs1.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is GSJJJHPKEWBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3S2/c1-12-23-15(10-27-12)11-28-16-5-2-13(3-6-16)20(25)26-9-19(24)17-7-4-14(21)8-18(17)22/h2-8,10H,9,11H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 419.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 24620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).