(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H20BrNO4S — CID 108671639

IUPAC(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1
InChIInChI=1S/C24H20BrNO4S/c1-14(2)30-18-9-3-6-15(12-18)22(27)20-21(19-10-5-11-31-19)26(24(29)23(20)28)17-8-4-7-16(25)13-17/h3-14,21,27H,1-2H3/b22-20-
InChIKeyUPLMQAPCENNUKO-XDOYNYLZSA-N
MW498.40 g/mol
LogP5.92
Rot. Bonds5

About (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108671639) has the molecular formula C24H20BrNO4S and a molecular weight of 498.40 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108671639
Molecular FormulaC24H20BrNO4S
Molecular Weight498.40 g/mol
Exact Mass497.03
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1
InChIInChI=1S/C24H20BrNO4S/c1-14(2)30-18-9-3-6-15(12-18)22(27)20-21(19-10-5-11-31-19)26(24(29)23(20)28)17-8-4-7-16(25)13-17/h3-14,21,27H,1-2H3/b22-20-
InChIKeyUPLMQAPCENNUKO-XDOYNYLZSA-N
XLogP5.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.92
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)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622212
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-bromophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671703
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671666
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587373
(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671640
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587982
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723006

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108671639) is (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UPLMQAPCENNUKO-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20BrNO4S/c1-14(2)30-18-9-3-6-15(12-18)22(27)20-21(19-10-5-11-31-19)26(24(29)23(20)28)17-8-4-7-16(25)13-17/h3-14,21,27H,1-2H3/b22-20-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 498.40 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108671639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).