(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H14Cl3NO3S — CID 108610723

IUPAC(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H14Cl3NO3S/c1-11-7-8-30-21(11)18-17(19(27)12-5-6-15(24)16(25)9-12)20(28)22(29)26(18)14-4-2-3-13(23)10-14/h2-10,18,27H,1H3/b19-17-
InChIKeyJADSKYZGTGMHLN-ZPHPHTNESA-N
MW478.78 g/mol
LogP6.64
Rot. Bonds3

About (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610723) has the molecular formula C22H14Cl3NO3S and a molecular weight of 478.78 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108610723
Molecular FormulaC22H14Cl3NO3S
Molecular Weight478.78 g/mol
Exact Mass476.98
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H14Cl3NO3S/c1-11-7-8-30-21(11)18-17(19(27)12-5-6-15(24)16(25)9-12)20(28)22(29)26(18)14-4-2-3-13(23)10-14/h2-10,18,27H,1H3/b19-17-
InChIKeyJADSKYZGTGMHLN-ZPHPHTNESA-N
XLogP6.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610682
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610549
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610713
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687035
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610715
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687198
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661644
(4E)-1-(3-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610739
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610451
(4Z)-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610528
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610723) is (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JADSKYZGTGMHLN-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H14Cl3NO3S/c1-11-7-8-30-21(11)18-17(19(27)12-5-6-15(24)16(25)9-12)20(28)22(29)26(18)14-4-2-3-13(23)10-14/h2-10,18,27H,1H3/b19-17-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 478.78 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).