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

C27H18Cl2N2O5S — CID 98333272

IUPAC(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
SMILESN#CC1=C(c2ccccc2)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C27H18Cl2N2O5S/c28-22-8-4-7-19(25(22)29)23-10-9-18(36-23)13-20-24(16-5-2-1-3-6-16)21(14-30)27(33)31(26(20)32)17-11-12-37(34,35)15-17/h1-10,13,17H,11-12,15H2/b20-13+/t17-/m1/s1
InChIKeyIXSQKKGSLJSIBW-UOBPLZBXSA-N
MW553.42 g/mol
LogP5.17
Rot. Bonds4

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

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile (PubChem CID 98333272) has the molecular formula C27H18Cl2N2O5S and a molecular weight of 553.42 g/mol. Its IUPAC name is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
PubChem CID98333272
Molecular FormulaC27H18Cl2N2O5S
Molecular Weight553.42 g/mol
Exact Mass552.03
IUPAC Name(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
SMILESN#CC1=C(c2ccccc2)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C27H18Cl2N2O5S/c28-22-8-4-7-19(25(22)29)23-10-9-18(36-23)13-20-24(16-5-2-1-3-6-16)21(14-30)27(33)31(26(20)32)17-11-12-37(34,35)15-17/h1-10,13,17H,11-12,15H2/b20-13+/t17-/m1/s1
InChIKeyIXSQKKGSLJSIBW-UOBPLZBXSA-N
XLogP5.17
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?
The IUPAC name of (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) is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is N#CC1=C(c2ccccc2)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?
The InChIKey is IXSQKKGSLJSIBW-UOBPLZBXSA-N. The full InChI is InChI=1S/C27H18Cl2N2O5S/c28-22-8-4-7-19(25(22)29)23-10-9-18(36-23)13-20-24(16-5-2-1-3-6-16)21(14-30)27(33)31(26(20)32)17-11-12-37(34,35)15-17/h1-10,13,17H,11-12,15H2/b20-13+/t17-/m1/s1.
What are the key properties of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile has a molecular weight of 553.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 98333272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).