(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C21H20N4O5S — CID 146023414

IUPAC(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(N(C)C)o2)ccc1C
InChIInChI=1S/C21H20N4O5S/c1-11-5-6-12(9-14(11)29-4)18(26)16-17(13-7-8-15(30-13)24(2)3)25(20(28)19(16)27)21-23-22-10-31-21/h5-10,17,26H,1-4H3/b18-16+
InChIKeyXJBJFHKNHZXHCY-FBMGVBCBSA-N
MW440.48 g/mol
LogP3.14
Rot. Bonds5

About (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 146023414) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID146023414
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(N(C)C)o2)ccc1C
InChIInChI=1S/C21H20N4O5S/c1-11-5-6-12(9-14(11)29-4)18(26)16-17(13-7-8-15(30-13)24(2)3)25(20(28)19(16)27)21-23-22-10-31-21/h5-10,17,26H,1-4H3/b18-16+
InChIKeyXJBJFHKNHZXHCY-FBMGVBCBSA-N
XLogP3.14
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023965
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023412
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659543
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658151
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023437
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023330
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428698
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609524
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3415081
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-bromophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686286
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 146023414) is (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(N(C)C)o2)ccc1C.
What is the InChIKey of (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is XJBJFHKNHZXHCY-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-11-5-6-12(9-14(11)29-4)18(26)16-17(13-7-8-15(30-13)24(2)3)25(20(28)19(16)27)21-23-22-10-31-21/h5-10,17,26H,1-4H3/b18-16+.
What are the key properties of (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 440.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).