[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C16H17F2NO6S — CID 42902667

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F2NO6S/c17-16(18)25-13-4-1-11(2-5-13)3-6-15(21)24-9-14(20)19-12-7-8-26(22,23)10-12/h1-6,12,16H,7-10H2,(H,19,20)/b6-3+
InChIKeyMFYWTPUAUBYDRJ-ZZXKWVIFSA-N
MW389.38 g/mol
LogP1.15
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 42902667) has the molecular formula C16H17F2NO6S and a molecular weight of 389.38 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID42902667
Molecular FormulaC16H17F2NO6S
Molecular Weight389.38 g/mol
Exact Mass389.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F2NO6S/c17-16(18)25-13-4-1-11(2-5-13)3-6-15(21)24-9-14(20)19-12-7-8-26(22,23)10-12/h1-6,12,16H,7-10H2,(H,19,20)/b6-3+
InChIKeyMFYWTPUAUBYDRJ-ZZXKWVIFSA-N
XLogP1.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6591172
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636661
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 42902667) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is MFYWTPUAUBYDRJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H17F2NO6S/c17-16(18)25-13-4-1-11(2-5-13)3-6-15(21)24-9-14(20)19-12-7-8-26(22,23)10-12/h1-6,12,16H,7-10H2,(H,19,20)/b6-3+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 389.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42902667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).