2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C20H17N3O6S — CID 2911539

IUPAC2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C20H17N3O6S/c1-10-21-22-20(30-10)23-16(11-6-7-12(27-2)14(9-11)28-3)15(18(25)19(23)26)17(24)13-5-4-8-29-13/h4-9,16,25H,1-3H3
InChIKeyVBOZCKDMXGXZLA-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.24
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 2911539) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID2911539
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C20H17N3O6S/c1-10-21-22-20(30-10)23-16(11-6-7-12(27-2)14(9-11)28-3)15(18(25)19(23)26)17(24)13-5-4-8-29-13/h4-9,16,25H,1-3H3
InChIKeyVBOZCKDMXGXZLA-UHFFFAOYSA-N
XLogP3.24
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(prop-2-en-1-yloxy)phenyl]-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2911882
4-(2-Furoyl)-3-hydroxy-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-YL)-1,5-dihydro-2H-pyrrol-2-one
CID 3146573
5-(3-butoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 4368409
N-butyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-furancarboxamide
CID 650889
4-(2-furoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 2910730
5-[4-(allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 2911470
(4E)-5-(4-fluorophenyl)-4-[furan-2-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 2913184
(4E)-4-[furan-2-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3146574
4-(furan-2-carbonyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-propoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
CID 3154081
5-(3-Ethoxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(5-methyl-[1,3,4]thiadiazol-2-yl)-1,5-dihydro-pyrrol-2-one
CID 3154095
5-(3-Ethoxy-phenyl)-3-hydroxy-4-(5-methyl-furan-2-carbonyl)-1-(5-methyl-[1,3,4]thiadiazol-2-yl)-1,5-dihydro-pyrrol-2-one
CID 3154105
Furan-2-carboxylic acid [5-(3,4-dimethoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-(2-methoxy-ethyl)-amide
CID 3212736

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 2911539) is 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is VBOZCKDMXGXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-10-21-22-20(30-10)23-16(11-6-7-12(27-2)14(9-11)28-3)15(18(25)19(23)26)17(24)13-5-4-8-29-13/h4-9,16,25H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 427.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 2911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).