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

C21H17N3O5S — CID 2911470

IUPAC3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O5S/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,17,26H,1,10H2,2H3
InChIKeyNCHLKERMDMBWOV-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.79
Rot. Bonds7

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

3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 2911470) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID2911470
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O5S/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,17,26H,1,10H2,2H3
InChIKeyNCHLKERMDMBWOV-UHFFFAOYSA-N
XLogP3.79
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
Furan-2-carboxylic acid ethyl-[5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 855559
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
(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)-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 (2-methoxy-ethyl)-[5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 3212717

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 2911470) is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NCHLKERMDMBWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,17,26H,1,10H2,2H3.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 423.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2911470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).