(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C22H16Cl2N2O5S — CID 98155858

IUPAC(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H16Cl2N2O5S/c1-12-16(9-15-3-5-20(31-15)17-8-13(23)2-4-19(17)24)21(27)26(22(28)18(12)10-25)14-6-7-32(29,30)11-14/h2-5,8-9,14H,6-7,11H2,1H3/b16-9+/t14-/m1/s1
InChIKeyPJMBWZAEUNEGAX-BRYYZUPOSA-N
MW491.35 g/mol
LogP4.03
Rot. Bonds3

About (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 98155858) has the molecular formula C22H16Cl2N2O5S and a molecular weight of 491.35 g/mol. Its IUPAC name is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID98155858
Molecular FormulaC22H16Cl2N2O5S
Molecular Weight491.35 g/mol
Exact Mass490.02
IUPAC Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H16Cl2N2O5S/c1-12-16(9-15-3-5-20(31-15)17-8-13(23)2-4-19(17)24)21(27)26(22(28)18(12)10-25)14-6-7-32(29,30)11-14/h2-5,8-9,14H,6-7,11H2,1H3/b16-9+/t14-/m1/s1
InChIKeyPJMBWZAEUNEGAX-BRYYZUPOSA-N
XLogP4.03
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112235
1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 3316269
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 98333272
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112364
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113222
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6374482
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 45132736
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112234
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6586814

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 98155858) is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PJMBWZAEUNEGAX-BRYYZUPOSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5S/c1-12-16(9-15-3-5-20(31-15)17-8-13(23)2-4-19(17)24)21(27)26(22(28)18(12)10-25)14-6-7-32(29,30)11-14/h2-5,8-9,14H,6-7,11H2,1H3/b16-9+/t14-/m1/s1.
What are the key properties of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 491.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 98155858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).