(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C17H18F3NO3S2 — CID 60560788

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F3NO3S2/c1-2-10-21(14-9-11-26(23,24)12-14)16(22)8-5-13-3-6-15(7-4-13)25-17(18,19)20/h2-8,14H,1,9-12H2/b8-5+
InChIKeyDPBMWHISKAPSOQ-VMPITWQZSA-N
MW405.46 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 60560788) has the molecular formula C17H18F3NO3S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID60560788
Molecular FormulaC17H18F3NO3S2
Molecular Weight405.46 g/mol
Exact Mass405.07
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F3NO3S2/c1-2-10-21(14-9-11-26(23,24)12-14)16(22)8-5-13-3-6-15(7-4-13)25-17(18,19)20/h2-8,14H,1,9-12H2/b8-5+
InChIKeyDPBMWHISKAPSOQ-VMPITWQZSA-N
XLogP3.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940040
(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940164
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
(E)-N-(1,1-dioxothiolan-3-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 60560734
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
CID 60560844
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-3-(4-aminophenyl)-N-cyclopentyl-N-prop-2-enylprop-2-enamide
CID 115343333
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 60560788) is (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is C=CCN(C(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is DPBMWHISKAPSOQ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H18F3NO3S2/c1-2-10-21(14-9-11-26(23,24)12-14)16(22)8-5-13-3-6-15(7-4-13)25-17(18,19)20/h2-8,14H,1,9-12H2/b8-5+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 405.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 60560788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).