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

C17H19F2NO7S — CID 6062613

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO7S/c1-25-14-8-11(2-4-13(14)27-17(18)19)3-5-16(22)26-9-15(21)20-12-6-7-28(23,24)10-12/h2-5,8,12,17H,6-7,9-10H2,1H3,(H,20,21)/b5-3+
InChIKeyOGQAOLFUFVQAOB-HWKANZROSA-N
MW419.40 g/mol
LogP1.16
Rot. Bonds8

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 6062613) has the molecular formula C17H19F2NO7S and a molecular weight of 419.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID6062613
Molecular FormulaC17H19F2NO7S
Molecular Weight419.40 g/mol
Exact Mass419.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO7S/c1-25-14-8-11(2-4-13(14)27-17(18)19)3-5-16(22)26-9-15(21)20-12-6-7-28(23,24)10-12/h2-5,8,12,17H,6-7,9-10H2,1H3,(H,20,21)/b5-3+
InChIKeyOGQAOLFUFVQAOB-HWKANZROSA-N
XLogP1.16
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 6062613) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is OGQAOLFUFVQAOB-HWKANZROSA-N. The full InChI is InChI=1S/C17H19F2NO7S/c1-25-14-8-11(2-4-13(14)27-17(18)19)3-5-16(22)26-9-15(21)20-12-6-7-28(23,24)10-12/h2-5,8,12,17H,6-7,9-10H2,1H3,(H,20,21)/b5-3+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 419.40 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 6062613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).