(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide

C18H14Cl2N2O4S — CID 34259129

IUPAC(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H14Cl2N2O4S/c19-12-1-3-16(20)15(8-12)17-4-2-14(26-17)7-11(9-21)18(23)22-13-5-6-27(24,25)10-13/h1-4,7-8,13H,5-6,10H2,(H,22,23)/b11-7+/t13-/m0/s1
InChIKeyJZTKRUIJSQQLMI-HJTPGIPUSA-N
MW425.29 g/mol
LogP3.46
Rot. Bonds4

About (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 34259129) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID34259129
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H14Cl2N2O4S/c19-12-1-3-16(20)15(8-12)17-4-2-14(26-17)7-11(9-21)18(23)22-13-5-6-27(24,25)10-13/h1-4,7-8,13H,5-6,10H2,(H,22,23)/b11-7+/t13-/m0/s1
InChIKeyJZTKRUIJSQQLMI-HJTPGIPUSA-N
XLogP3.46
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34258996
3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3583813
(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615310
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 11947557
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 34259129) is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is JZTKRUIJSQQLMI-HJTPGIPUSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c19-12-1-3-16(20)15(8-12)17-4-2-14(26-17)7-11(9-21)18(23)22-13-5-6-27(24,25)10-13/h1-4,7-8,13H,5-6,10H2,(H,22,23)/b11-7+/t13-/m0/s1.
What are the key properties of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide?
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 425.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 34259129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).