1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C26H22N2O6S — CID 18828767

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1
InChIInChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(15-7-5-9-17(11-15)32-3)20(23(30)25(28)31)22(29)19-12-16-8-6-10-18(33-4)24(16)34-19/h5-12,21,30H,1-4H3
InChIKeyYUFPWIYMELGODV-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.31
Rot. Bonds6

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one

1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 18828767) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID18828767
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1
InChIInChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(15-7-5-9-17(11-15)32-3)20(23(30)25(28)31)22(29)19-12-16-8-6-10-18(33-4)24(16)34-19/h5-12,21,30H,1-4H3
InChIKeyYUFPWIYMELGODV-UHFFFAOYSA-N
XLogP5.31
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864493
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864696
methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 97354145
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5241581
methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261102
methyl 2-[2-(4-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261103
2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864506
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866186
ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4865987
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261108
(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
ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699286

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 18828767) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is YUFPWIYMELGODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(15-7-5-9-17(11-15)32-3)20(23(30)25(28)31)22(29)19-12-16-8-6-10-18(33-4)24(16)34-19/h5-12,21,30H,1-4H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 490.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18828767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).