(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H12ClF2NO3S — CID 108588313

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(F)ccc2F)C(c2cccs2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C21H12ClF2NO3S/c22-12-4-1-3-11(9-12)19(26)17-18(16-5-2-8-29-16)25(21(28)20(17)27)15-10-13(23)6-7-14(15)24/h1-10,18,26H/b19-17-
InChIKeyPRTMIRRUORLHJC-ZPHPHTNESA-N
MW431.85 g/mol
LogP5.31
Rot. Bonds3

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588313) has the molecular formula C21H12ClF2NO3S and a molecular weight of 431.85 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588313
Molecular FormulaC21H12ClF2NO3S
Molecular Weight431.85 g/mol
Exact Mass431.02
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(F)ccc2F)C(c2cccs2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C21H12ClF2NO3S/c22-12-4-1-3-11(9-12)19(26)17-18(16-5-2-8-29-16)25(21(28)20(17)27)15-10-13(23)6-7-14(15)24/h1-10,18,26H/b19-17-
InChIKeyPRTMIRRUORLHJC-ZPHPHTNESA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.31
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-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659726
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622666
(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588299
(4Z)-1-(2,3-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622849
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588064
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588209
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588313) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(F)ccc2F)C(c2cccs2)/C1=C(/O)c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PRTMIRRUORLHJC-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H12ClF2NO3S/c22-12-4-1-3-11(9-12)19(26)17-18(16-5-2-8-29-16)25(21(28)20(17)27)15-10-13(23)6-7-14(15)24/h1-10,18,26H/b19-17-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 431.85 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).