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

C22H14FN3O4S — CID 3316709

IUPAC3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2F)s1
InChIInChI=1S/C22H14FN3O4S/c1-11-24-25-22(31-11)26-18(13-7-3-4-8-14(13)23)17(20(28)21(26)29)19(27)16-10-12-6-2-5-9-15(12)30-16/h2-10,18,28H,1H3
InChIKeyRYBNSUFARRCIDD-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.51
Rot. Bonds4

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

3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 3316709) has the molecular formula C22H14FN3O4S and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID3316709
Molecular FormulaC22H14FN3O4S
Molecular Weight435.44 g/mol
Exact Mass435.07
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2F)s1
InChIInChI=1S/C22H14FN3O4S/c1-11-24-25-22(31-11)26-18(13-7-3-4-8-14(13)23)17(20(28)21(26)29)19(27)16-10-12-6-2-5-9-15(12)30-16/h2-10,18,28H,1H3
InChIKeyRYBNSUFARRCIDD-UHFFFAOYSA-N
XLogP4.51
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108644727
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3316710
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 4128291
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 3315009
(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1244518
(2R)-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 41166191
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1244515
(2R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033480
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
CID 3304006
3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3300561
3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18828679
2-(2-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 5241456

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 3316709) is 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2F)s1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is RYBNSUFARRCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O4S/c1-11-24-25-22(31-11)26-18(13-7-3-4-8-14(13)23)17(20(28)21(26)29)19(27)16-10-12-6-2-5-9-15(12)30-16/h2-10,18,28H,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 435.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3316709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).