[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C18H14F2N2O5S — CID 7835995

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2o1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N2O5S/c19-17(20)26-12-7-5-11(6-8-12)21-15(23)9-25-16(24)10-28-18-22-13-3-1-2-4-14(13)27-18/h1-8,17H,9-10H2,(H,21,23)
InChIKeyCVCNZLZCEFBEPM-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.70
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7835995) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7835995
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2o1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N2O5S/c19-17(20)26-12-7-5-11(6-8-12)21-15(23)9-25-16(24)10-28-18-22-13-3-1-2-4-14(13)27-18/h1-8,17H,9-10H2,(H,21,23)
InChIKeyCVCNZLZCEFBEPM-UHFFFAOYSA-N
XLogP3.70
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836311
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836307
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7898841
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
CID 7864994
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 2506763
[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836298
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 166195351

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7835995) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(COC(=O)CSc1nc2ccccc2o1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is CVCNZLZCEFBEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c19-17(20)26-12-7-5-11(6-8-12)21-15(23)9-25-16(24)10-28-18-22-13-3-1-2-4-14(13)27-18/h1-8,17H,9-10H2,(H,21,23).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 408.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).