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

C24H17N3O6S — CID 3316710

IUPACmethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C24H17N3O6S/c1-12-25-26-24(34-12)27-19(13-7-9-14(10-8-13)23(31)32-2)18(21(29)22(27)30)20(28)17-11-15-5-3-4-6-16(15)33-17/h3-11,19,29H,1-2H3
InChIKeyXEHVPHPNLAEPSL-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 3316710) has the molecular formula C24H17N3O6S and a molecular weight of 475.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3316710
Molecular FormulaC24H17N3O6S
Molecular Weight475.48 g/mol
Exact Mass475.08
IUPAC Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C24H17N3O6S/c1-12-25-26-24(34-12)27-19(13-7-9-14(10-8-13)23(31)32-2)18(21(29)22(27)30)20(28)17-11-15-5-3-4-6-16(15)33-17/h3-11,19,29H,1-2H3
InChIKeyXEHVPHPNLAEPSL-UHFFFAOYSA-N
XLogP4.16
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3283037
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
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
methyl 2-[3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193749
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 5171939
(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
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108598620
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
(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
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193522
3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 18828689
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5190557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 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?
The InChIKey is XEHVPHPNLAEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6S/c1-12-25-26-24(34-12)27-19(13-7-9-14(10-8-13)23(31)32-2)18(21(29)22(27)30)20(28)17-11-15-5-3-4-6-16(15)33-17/h3-11,19,29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 475.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3316710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).