4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H20ClN3O4S — CID 3644417

IUPAC4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl
InChIInChI=1S/C22H20ClN3O4S/c1-30-16-6-5-14(12-15(16)23)20(27)18-19(17-4-2-11-31-17)26(22(29)21(18)28)9-3-8-25-10-7-24-13-25/h2,4-7,10-13,19,27H,3,8-9H2,1H3
InChIKeyOTESBFILLKTNBZ-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.12
Rot. Bonds7

About 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3644417) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID3644417
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl
InChIInChI=1S/C22H20ClN3O4S/c1-30-16-6-5-14(12-15(16)23)20(27)18-19(17-4-2-11-31-17)26(22(29)21(18)28)9-3-8-25-10-7-24-13-25/h2,4-7,10-13,19,27H,3,8-9H2,1H3
InChIKeyOTESBFILLKTNBZ-UHFFFAOYSA-N
XLogP4.12
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936752
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3332266
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3842945
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40905165
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945734
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3571785
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98319017
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40830937
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3709046
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1125618
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 27303326

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3644417) is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is OTESBFILLKTNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-30-16-6-5-14(12-15(16)23)20(27)18-19(17-4-2-11-31-17)26(22(29)21(18)28)9-3-8-25-10-7-24-13-25/h2,4-7,10-13,19,27H,3,8-9H2,1H3.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 457.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3644417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).