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

C20H17N3O5S — CID 3154095

IUPAC2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C20H17N3O5S/c1-3-27-13-7-4-6-12(10-13)16-15(17(24)14-8-5-9-28-14)18(25)19(26)23(16)20-22-21-11(2)29-20/h4-10,16,25H,3H2,1-2H3
InChIKeyYDUIFTUMKNYGDZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.62
Rot. Bonds6

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

2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 3154095) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID3154095
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C20H17N3O5S/c1-3-27-13-7-4-6-12(10-13)16-15(17(24)14-8-5-9-28-14)18(25)19(26)23(16)20-22-21-11(2)29-20/h4-10,16,25H,3H2,1-2H3
InChIKeyYDUIFTUMKNYGDZ-UHFFFAOYSA-N
XLogP3.62
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-(3,4-dimethoxyphenyl)-4-[furan-2-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 2911539
(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)-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
(4E)-4-[furan-2-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(naphthalen-1-yl)pyrrolidine-2,3-dione
CID 3719648
1-(furan-2-yl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4220055

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-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-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 3154095) is 2-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is YDUIFTUMKNYGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-3-27-13-7-4-6-12(10-13)16-15(17(24)14-8-5-9-28-14)18(25)19(26)23(16)20-22-21-11(2)29-20/h4-10,16,25H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 411.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3154095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).