[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C20H16F2N2O4S2 — CID 30604792

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H16F2N2O4S2/c21-20(22)28-17-4-2-1-3-16(17)24-18(25)9-27-19(26)13-5-7-15(8-6-13)30-11-14-10-29-12-23-14/h1-8,10,12,20H,9,11H2,(H,24,25)
InChIKeyOFCJUOBTYDPHND-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.83
Rot. Bonds9

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 30604792) has the molecular formula C20H16F2N2O4S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID30604792
Molecular FormulaC20H16F2N2O4S2
Molecular Weight450.49 g/mol
Exact Mass450.05
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H16F2N2O4S2/c21-20(22)28-17-4-2-1-3-16(17)24-18(25)9-27-19(26)13-5-7-15(8-6-13)30-11-14-10-29-12-23-14/h1-8,10,12,20H,9,11H2,(H,24,25)
InChIKeyOFCJUOBTYDPHND-UHFFFAOYSA-N
XLogP4.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)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

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522849
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046911
N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630642
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046912
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392698
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116950
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2398748

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 30604792) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is O=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is OFCJUOBTYDPHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S2/c21-20(22)28-17-4-2-1-3-16(17)24-18(25)9-27-19(26)13-5-7-15(8-6-13)30-11-14-10-29-12-23-14/h1-8,10,12,20H,9,11H2,(H,24,25).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 450.49 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 30604792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).