(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one

C33H20Cl2N2O4S — CID 6044498

IUPAC(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H20Cl2N2O4S/c34-29-16-6-22(19-30(29)35)32-17-11-26(41-32)18-23-20-31(21-4-2-1-3-5-21)36(33(23)38)24-7-12-27(13-8-24)42-28-14-9-25(10-15-28)37(39)40/h1-20H/b23-18-
InChIKeyQENZBUPYVOHXEA-NKFKGCMQSA-N
MW611.51 g/mol
LogP9.78
Rot. Bonds7

About (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one

(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one (PubChem CID 6044498) has the molecular formula C33H20Cl2N2O4S and a molecular weight of 611.51 g/mol. Its IUPAC name is (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one
PubChem CID6044498
Molecular FormulaC33H20Cl2N2O4S
Molecular Weight611.51 g/mol
Exact Mass610.05
IUPAC Name(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H20Cl2N2O4S/c34-29-16-6-22(19-30(29)35)32-17-11-26(41-32)18-23-20-31(21-4-2-1-3-5-21)36(33(23)38)24-7-12-27(13-8-24)42-28-14-9-25(10-15-28)37(39)40/h1-20H/b23-18-
InChIKeyQENZBUPYVOHXEA-NKFKGCMQSA-N
XLogP9.78
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-yl-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenylpyrrol-2-one
CID 3586020
3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 3123639
3-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,5-diphenylpyrrol-2-one
CID 3115699
(3E)-1-naphthalen-1-yl-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenylpyrrol-2-one
CID 6513184
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
CID 3123641
(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872849
ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3115734
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 124533079
2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126347990
3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenyl-1H-pyrrol-2-one
CID 175310610
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102772

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one?
The IUPAC name of (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one (CID 6044498) is (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one?
The canonical SMILES for (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one is O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one?
The InChIKey is QENZBUPYVOHXEA-NKFKGCMQSA-N. The full InChI is InChI=1S/C33H20Cl2N2O4S/c34-29-16-6-22(19-30(29)35)32-17-11-26(41-32)18-23-20-31(21-4-2-1-3-5-21)36(33(23)38)24-7-12-27(13-8-24)42-28-14-9-25(10-15-28)37(39)40/h1-20H/b23-18-.
What are the key properties of (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one?
(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one has a molecular weight of 611.51 g/mol, XLogP of 9.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one is sourced from PubChem (CID 6044498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).