3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

C28H20N2O6S — CID 4582812

IUPAC3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3ccc(O)cc3)sc2c1
InChIInChI=1S/C28H20N2O6S/c1-2-35-18-11-12-19-22(14-18)37-28(29-19)30-24(15-7-9-17(31)10-8-15)23(26(33)27(30)34)25(32)21-13-16-5-3-4-6-20(16)36-21/h3-14,24,31,33H,2H2,1H3
InChIKeyHUXBVOQCBXCJJK-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.93
Rot. Bonds6

About 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 4582812) has the molecular formula C28H20N2O6S and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID4582812
Molecular FormulaC28H20N2O6S
Molecular Weight512.54 g/mol
Exact Mass512.10
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3ccc(O)cc3)sc2c1
InChIInChI=1S/C28H20N2O6S/c1-2-35-18-11-12-19-22(14-18)37-28(29-19)30-24(15-7-9-17(31)10-8-15)23(26(33)27(30)34)25(32)21-13-16-5-3-4-6-20(16)36-21/h3-14,24,31,33H,2H2,1H3
InChIKeyHUXBVOQCBXCJJK-UHFFFAOYSA-N
XLogP5.93
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1033640
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-iodophenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424053
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
(2S)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1033654
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427719
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864526
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 4582812) is 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3ccc(O)cc3)sc2c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is HUXBVOQCBXCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6S/c1-2-35-18-11-12-19-22(14-18)37-28(29-19)30-24(15-7-9-17(31)10-8-15)23(26(33)27(30)34)25(32)21-13-16-5-3-4-6-20(16)36-21/h3-14,24,31,33H,2H2,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 512.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).