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

C22H19N3O5S — CID 3154099

IUPAC4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C22H19N3O5S/c1-4-10-29-15-7-5-6-14(11-15)18-17(19(26)16-9-8-12(2)30-16)20(27)21(28)25(18)22-24-23-13(3)31-22/h4-9,11,18,27H,1,10H2,2-3H3
InChIKeyCTBRCXNQCGEARW-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.10
Rot. Bonds7

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3154099) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID3154099
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C22H19N3O5S/c1-4-10-29-15-7-5-6-14(11-15)18-17(19(26)16-9-8-12(2)30-16)20(27)21(28)25(18)22-24-23-13(3)31-22/h4-9,11,18,27H,1,10H2,2-3H3
InChIKeyCTBRCXNQCGEARW-UHFFFAOYSA-N
XLogP4.10
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 3154099) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is CTBRCXNQCGEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-4-10-29-15-7-5-6-14(11-15)18-17(19(26)16-9-8-12(2)30-16)20(27)21(28)25(18)22-24-23-13(3)31-22/h4-9,11,18,27H,1,10H2,2-3H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 437.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3154099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).