(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C19H18ClNO5S — CID 7274677

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO5S/c20-13-5-3-12(4-6-13)17(23)15-16(14-2-1-11-27-14)21(19(25)18(15)24)7-9-26-10-8-22/h1-6,11,16,22-23H,7-10H2/t16-/m0/s1
InChIKeyIEDXRGGHTXCRCA-INIZCTEOSA-N
MW407.88 g/mol
LogP2.83
Rot. Bonds7

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 7274677) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID7274677
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO5S/c20-13-5-3-12(4-6-13)17(23)15-16(14-2-1-11-27-14)21(19(25)18(15)24)7-9-26-10-8-22/h1-6,11,16,22-23H,7-10H2/t16-/m0/s1
InChIKeyIEDXRGGHTXCRCA-INIZCTEOSA-N
XLogP2.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 6177408
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7273340
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3154129
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447628
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 4650856
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038208
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3699058
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624546
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624538

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 7274677) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCOCCO)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IEDXRGGHTXCRCA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c20-13-5-3-12(4-6-13)17(23)15-16(14-2-1-11-27-14)21(19(25)18(15)24)7-9-26-10-8-22/h1-6,11,16,22-23H,7-10H2/t16-/m0/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 407.88 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 7274677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).