(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C14H12ClFN2O3S — CID 44615006

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H12ClFN2O3S/c15-12-2-1-3-13(16)11(12)6-9(7-17)14(19)18-10-4-5-22(20,21)8-10/h1-3,6,10H,4-5,8H2,(H,18,19)/b9-6+
InChIKeyOVYGLDPWUMNMHD-RMKNXTFCSA-N
MW342.78 g/mol
LogP1.69
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 44615006) has the molecular formula C14H12ClFN2O3S and a molecular weight of 342.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID44615006
Molecular FormulaC14H12ClFN2O3S
Molecular Weight342.78 g/mol
Exact Mass342.02
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H12ClFN2O3S/c15-12-2-1-3-13(16)11(12)6-9(7-17)14(19)18-10-4-5-22(20,21)8-10/h1-3,6,10H,4-5,8H2,(H,18,19)/b9-6+
InChIKeyOVYGLDPWUMNMHD-RMKNXTFCSA-N
XLogP1.69
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34258996
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 44615442
(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
CID 6181558
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 6891144
2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4318307

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 44615006) is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is N#C/C(=C\c1c(F)cccc1Cl)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is OVYGLDPWUMNMHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12ClFN2O3S/c15-12-2-1-3-13(16)11(12)6-9(7-17)14(19)18-10-4-5-22(20,21)8-10/h1-3,6,10H,4-5,8H2,(H,18,19)/b9-6+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 342.78 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 44615006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).