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

C21H15BrN2O3S — CID 108624965

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccccn2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O3S/c22-14-8-6-13(7-9-14)19(25)17-18(16-5-1-2-10-23-16)24(21(27)20(17)26)12-15-4-3-11-28-15/h1-11,18,25H,12H2/b19-17-
InChIKeyWOZIWVVEPPGMFP-ZPHPHTNESA-N
MW455.33 g/mol
LogP4.53
Rot. Bonds4

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108624965) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108624965
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccccn2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O3S/c22-14-8-6-13(7-9-14)19(25)17-18(16-5-1-2-10-23-16)24(21(27)20(17)26)12-15-4-3-11-28-15/h1-11,18,25H,12H2/b19-17-
InChIKeyWOZIWVVEPPGMFP-ZPHPHTNESA-N
XLogP4.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.53
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-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624981
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616126
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624995
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98165624
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646852
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575322
(4E)-5-(2-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023717
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023497
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624992
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624982
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624949
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626180

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108624965) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccccn2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WOZIWVVEPPGMFP-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c22-14-8-6-13(7-9-14)19(25)17-18(16-5-1-2-10-23-16)24(21(27)20(17)26)12-15-4-3-11-28-15/h1-11,18,25H,12H2/b19-17-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 455.33 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108624965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).