(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C22H18ClNO4S2 — CID 108621789

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)ccc1Cl
InChIInChI=1S/C22H18ClNO4S2/c1-2-28-16-11-13(7-8-15(16)23)20(25)18-19(17-6-4-10-30-17)24(22(27)21(18)26)12-14-5-3-9-29-14/h3-11,19,25H,2,12H2,1H3/b20-18-
InChIKeyNYCJOBFSJXXOIB-ZZEZOPTASA-N
MW459.98 g/mol
LogP5.48
Rot. Bonds6

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108621789) has the molecular formula C22H18ClNO4S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108621789
Molecular FormulaC22H18ClNO4S2
Molecular Weight459.98 g/mol
Exact Mass459.04
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)ccc1Cl
InChIInChI=1S/C22H18ClNO4S2/c1-2-28-16-11-13(7-8-15(16)23)20(25)18-19(17-6-4-10-30-17)24(22(27)21(18)26)12-14-5-3-9-29-14/h3-11,19,25H,2,12H2,1H3/b20-18-
InChIKeyNYCJOBFSJXXOIB-ZZEZOPTASA-N
XLogP5.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.48
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'}

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Related Compounds

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621772
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621953
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587252
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621822
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587064
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3709046
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588209
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621786

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108621789) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NYCJOBFSJXXOIB-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H18ClNO4S2/c1-2-28-16-11-13(7-8-15(16)23)20(25)18-19(17-6-4-10-30-17)24(22(27)21(18)26)12-14-5-3-9-29-14/h3-11,19,25H,2,12H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 459.98 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).