[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium

C20H15ClN3O4S+ — CID 145494753

IUPAC[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc([NH2+]O)cc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O4S/c21-13-5-1-12(2-6-13)17(25)15-16(11-3-7-14(23-28)8-4-11)24(19(27)18(15)26)20-22-9-10-29-20/h1-10,16,23,25,28H/p+1/b17-15+
InChIKeyUDXZPWLRJAJKDR-BMRADRMJSA-O
MW428.88 g/mol
LogP3.01
Rot. Bonds4

About [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium

[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium (PubChem CID 145494753) has the molecular formula C20H15ClN3O4S+ and a molecular weight of 428.88 g/mol. Its IUPAC name is [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
PubChem CID145494753
Molecular FormulaC20H15ClN3O4S+
Molecular Weight428.88 g/mol
Exact Mass428.05
IUPAC Name[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc([NH2+]O)cc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O4S/c21-13-5-1-12(2-6-13)17(25)15-16(11-3-7-14(23-28)8-4-11)24(19(27)18(15)26)20-22-9-10-29-20/h1-10,16,23,25,28H/p+1/b17-15+
InChIKeyUDXZPWLRJAJKDR-BMRADRMJSA-O
XLogP3.01
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745
5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5124495
(5R)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98509504
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1112085
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 25439727
(5S)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40941628
5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383566

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium?
The IUPAC name of [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium (CID 145494753) is [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium.
What is the SMILES notation for [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium?
The canonical SMILES for [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium is O=C1C(=O)N(c2nccs2)C(c2ccc([NH2+]O)cc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium?
The InChIKey is UDXZPWLRJAJKDR-BMRADRMJSA-O. The full InChI is InChI=1S/C20H14ClN3O4S/c21-13-5-1-12(2-6-13)17(25)15-16(11-3-7-14(23-28)8-4-11)24(19(27)18(15)26)20-22-9-10-29-20/h1-10,16,23,25,28H/p+1/b17-15+.
What are the key properties of [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium?
[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium has a molecular weight of 428.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium is sourced from PubChem (CID 145494753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).