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

C26H22N2O7S — CID 18828735

IUPAC3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)cs2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O7S/c1-13-12-36-26(27-13)28-21(15-10-18(32-2)24(34-4)19(11-15)33-3)20(23(30)25(28)31)22(29)17-9-14-7-5-6-8-16(14)35-17/h5-12,21,30H,1-4H3
InChIKeyFLJMYXLVISNVSL-UHFFFAOYSA-N
MW506.54 g/mol
LogP5.01
Rot. Bonds7

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 18828735) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID18828735
Molecular FormulaC26H22N2O7S
Molecular Weight506.54 g/mol
Exact Mass506.11
IUPAC Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)cs2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O7S/c1-13-12-36-26(27-13)28-21(15-10-18(32-2)24(34-4)19(11-15)33-3)20(23(30)25(28)31)22(29)17-9-14-7-5-6-8-16(14)35-17/h5-12,21,30H,1-4H3
InChIKeyFLJMYXLVISNVSL-UHFFFAOYSA-N
XLogP5.01
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one with MolForge

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Related Compounds

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
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 18828737
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18828724
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3328609
(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
3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3308785
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3281121
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3336613
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
(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
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4867907
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702120

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 18828735) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)cs2)cc(OC)c1OC.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is FLJMYXLVISNVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-13-12-36-26(27-13)28-21(15-10-18(32-2)24(34-4)19(11-15)33-3)20(23(30)25(28)31)22(29)17-9-14-7-5-6-8-16(14)35-17/h5-12,21,30H,1-4H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 506.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18828735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).