1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C23H15FN2O5S — CID 5241611

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccco2)c1
InChIInChI=1S/C23H15FN2O5S/c1-30-14-5-2-4-12(10-14)20(27)18-19(16-6-3-9-31-16)26(22(29)21(18)28)23-25-15-8-7-13(24)11-17(15)32-23/h2-11,19,27H,1H3
InChIKeyFUIATLLVNKQQJB-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.66
Rot. Bonds4

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5241611) has the molecular formula C23H15FN2O5S and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5241611
Molecular FormulaC23H15FN2O5S
Molecular Weight450.45 g/mol
Exact Mass450.07
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccco2)c1
InChIInChI=1S/C23H15FN2O5S/c1-30-14-5-2-4-12(10-14)20(27)18-19(16-6-3-9-31-16)26(22(29)21(18)28)23-25-15-8-7-13(24)11-17(15)32-23/h2-11,19,27H,1H3
InChIKeyFUIATLLVNKQQJB-UHFFFAOYSA-N
XLogP4.66
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.66
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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6311950
5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3414559
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6313205
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6314148
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6197460
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4658953
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700042
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6106440
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6308047
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6275750
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700028
(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

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 5241611) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccco2)c1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FUIATLLVNKQQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O5S/c1-30-14-5-2-4-12(10-14)20(27)18-19(16-6-3-9-31-16)26(22(29)21(18)28)23-25-15-8-7-13(24)11-17(15)32-23/h2-11,19,27H,1H3.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 450.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5241611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).