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

C21H17N3O4S2 — CID 2911882

IUPAC4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O4S2/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
InChIKeyPHRSQZZPVYWUJA-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.26
Rot. Bonds7

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2911882) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2911882
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O4S2/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
InChIKeyPHRSQZZPVYWUJA-UHFFFAOYSA-N
XLogP4.26
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.26
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

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
3-hydroxy-5-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2891549
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)-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
(4E)-4-[furan-2-yl(hydroxy)methylidene]-5-[4-(methylsulfanyl)phenyl]-1-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 4905842
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2913340
3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[3-(prop-2-en-1-yloxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one
CID 3154099

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2911882) is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PHRSQZZPVYWUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/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 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 439.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2911882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).