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

C28H20N2O6S — CID 3336613

IUPAC3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C28H20N2O6S/c1-14-7-9-17-22(11-14)37-28(29-17)30-24(16-8-10-18(31)20(13-16)35-2)23(26(33)27(30)34)25(32)21-12-15-5-3-4-6-19(15)36-21/h3-13,24,31,33H,1-2H3
InChIKeyFMTNZLIPEBNSTR-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.85
Rot. Bonds5

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 3336613) has the molecular formula C28H20N2O6S and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
PubChem CID3336613
Molecular FormulaC28H20N2O6S
Molecular Weight512.54 g/mol
Exact Mass512.10
IUPAC Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C28H20N2O6S/c1-14-7-9-17-22(11-14)37-28(29-17)30-24(16-8-10-18(31)20(13-16)35-2)23(26(33)27(30)34)25(32)21-12-15-5-3-4-6-19(15)36-21/h3-13,24,31,33H,1-2H3
InChIKeyFMTNZLIPEBNSTR-UHFFFAOYSA-N
XLogP5.85
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
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
(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
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
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4864644
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108700122
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 4582812
2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864662
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is FMTNZLIPEBNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6S/c1-14-7-9-17-22(11-14)37-28(29-17)30-24(16-8-10-18(31)20(13-16)35-2)23(26(33)27(30)34)25(32)21-12-15-5-3-4-6-19(15)36-21/h3-13,24,31,33H,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 512.54 g/mol, XLogP of 5.85, 5 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)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3336613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).