(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C23H15BrN2O5S — CID 108608669

IUPAC(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccco2)cc1Br
InChIInChI=1S/C23H15BrN2O5S/c1-30-15-9-8-12(11-13(15)24)20(27)18-19(16-6-4-10-31-16)26(22(29)21(18)28)23-25-14-5-2-3-7-17(14)32-23/h2-11,19,27H,1H3/b20-18+
InChIKeyVTEPSRXDIULDJC-CZIZESTLSA-N
MW511.35 g/mol
LogP5.29
Rot. Bonds4

About (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608669) has the molecular formula C23H15BrN2O5S and a molecular weight of 511.35 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608669
Molecular FormulaC23H15BrN2O5S
Molecular Weight511.35 g/mol
Exact Mass509.99
IUPAC Name(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccco2)cc1Br
InChIInChI=1S/C23H15BrN2O5S/c1-30-15-9-8-12(11-13(15)24)20(27)18-19(16-6-4-10-31-16)26(22(29)21(18)28)23-25-14-5-2-3-7-17(14)32-23/h2-11,19,27H,1H3/b20-18+
InChIKeyVTEPSRXDIULDJC-CZIZESTLSA-N
XLogP5.29
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41088074
5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3414559
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654234
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606850
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654321
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6197460
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5241611
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6311950
N-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108607806
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723940
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714931
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608669) is (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccco2)cc1Br.
What is the InChIKey of (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is VTEPSRXDIULDJC-CZIZESTLSA-N. The full InChI is InChI=1S/C23H15BrN2O5S/c1-30-15-9-8-12(11-13(15)24)20(27)18-19(16-6-4-10-31-16)26(22(29)21(18)28)23-25-14-5-2-3-7-17(14)32-23/h2-11,19,27H,1H3/b20-18+.
What are the key properties of (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 511.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).