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

C21H19N3O5S — CID 3154081

IUPAC3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C21H19N3O5S/c1-3-9-28-14-7-4-6-13(11-14)17-16(18(25)15-8-5-10-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h4-8,10-11,17,26H,3,9H2,1-2H3
InChIKeyDPSYRLBSRFDRLP-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.01
Rot. Bonds7

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

3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3154081) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
PubChem CID3154081
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C21H19N3O5S/c1-3-9-28-14-7-4-6-13(11-14)17-16(18(25)15-8-5-10-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h4-8,10-11,17,26H,3,9H2,1-2H3
InChIKeyDPSYRLBSRFDRLP-UHFFFAOYSA-N
XLogP4.01
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(3-propoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (CID 3154081) is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-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-(3-propoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is DPSYRLBSRFDRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-3-9-28-14-7-4-6-13(11-14)17-16(18(25)15-8-5-10-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h4-8,10-11,17,26H,3,9H2,1-2H3.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 425.47 g/mol, XLogP of 4.01, 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-(3-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3154081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).