(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H14BrClN2O3S2 — CID 108722666

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccs2)ccc1Br
InChIInChI=1S/C23H14BrClN2O3S2/c1-11-9-12(4-6-14(11)24)20(28)18-19(16-3-2-8-31-16)27(22(30)21(18)29)23-26-15-7-5-13(25)10-17(15)32-23/h2-10,19,28H,1H3/b20-18+
InChIKeyMQOYSPFVXYJFNV-CZIZESTLSA-N
MW545.87 g/mol
LogP6.71
Rot. Bonds3

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722666) has the molecular formula C23H14BrClN2O3S2 and a molecular weight of 545.87 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108722666
Molecular FormulaC23H14BrClN2O3S2
Molecular Weight545.87 g/mol
Exact Mass543.93
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccs2)ccc1Br
InChIInChI=1S/C23H14BrClN2O3S2/c1-11-9-12(4-6-14(11)24)20(28)18-19(16-3-2-8-31-16)27(22(30)21(18)29)23-26-15-7-5-13(25)10-17(15)32-23/h2-10,19,28H,1H3/b20-18+
InChIKeyMQOYSPFVXYJFNV-CZIZESTLSA-N
XLogP6.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.87
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722711
(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 41084789
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722336
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723033
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722678
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936325
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723048
(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
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723028
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723042
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722582
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722578

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722666) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccs2)ccc1Br.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MQOYSPFVXYJFNV-CZIZESTLSA-N. The full InChI is InChI=1S/C23H14BrClN2O3S2/c1-11-9-12(4-6-14(11)24)20(28)18-19(16-3-2-8-31-16)27(22(30)21(18)29)23-26-15-7-5-13(25)10-17(15)32-23/h2-10,19,28H,1H3/b20-18+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 545.87 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).