(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H15ClN2O5S — CID 108610715

IUPAC(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O5S/c1-12-8-9-31-21(12)18-17(19(26)13-4-2-7-16(10-13)25(29)30)20(27)22(28)24(18)15-6-3-5-14(23)11-15/h2-11,18,26H,1H3/b19-17-
InChIKeyPSZZCJQWVMDXCE-ZPHPHTNESA-N
MW454.89 g/mol
LogP5.24
Rot. Bonds4

About (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610715) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108610715
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O5S/c1-12-8-9-31-21(12)18-17(19(26)13-4-2-7-16(10-13)25(29)30)20(27)22(28)24(18)15-6-3-5-14(23)11-15/h2-11,18,26H,1H3/b19-17-
InChIKeyPSZZCJQWVMDXCE-ZPHPHTNESA-N
XLogP5.24
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610723
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610713
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687198
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610682
(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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661644
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650980
(4Z)-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610528
(4Z)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610694
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(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-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610715) is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PSZZCJQWVMDXCE-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c1-12-8-9-31-21(12)18-17(19(26)13-4-2-7-16(10-13)25(29)30)20(27)22(28)24(18)15-6-3-5-14(23)11-15/h2-11,18,26H,1H3/b19-17-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 454.89 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).