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

C23H19ClN2O3S — CID 108696601

IUPAC(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-14-9-13-30-22(14)19-18(20(27)16-6-10-25-11-7-16)21(28)23(29)26(19)12-8-15-2-4-17(24)5-3-15/h2-7,9-11,13,19,27H,8,12H2,1H3/b20-18-
InChIKeyCSCVYTINCOOWBG-ZZEZOPTASA-N
MW438.94 g/mol
LogP4.77
Rot. Bonds5

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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696601) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108696601
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-14-9-13-30-22(14)19-18(20(27)16-6-10-25-11-7-16)21(28)23(29)26(19)12-8-15-2-4-17(24)5-3-15/h2-7,9-11,13,19,27H,8,12H2,1H3/b20-18-
InChIKeyCSCVYTINCOOWBG-ZZEZOPTASA-N
XLogP4.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696626
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696567
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696629
(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696615
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610979
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663281
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599482
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599221

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696601) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is CSCVYTINCOOWBG-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14-9-13-30-22(14)19-18(20(27)16-6-10-25-11-7-16)21(28)23(29)26(19)12-8-15-2-4-17(24)5-3-15/h2-7,9-11,13,19,27H,8,12H2,1H3/b20-18-.
What are the key properties of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 438.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).