(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

C29H22N2O6S — CID 1033640

IUPAC(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
SMILESCCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C29H22N2O6S/c1-3-36-21-14-17(9-11-19(21)32)25-24(26(33)22-13-16-6-4-5-7-20(16)37-22)27(34)28(35)31(25)29-30-18-10-8-15(2)12-23(18)38-29/h4-14,25,32,34H,3H2,1-2H3/t25-/m0/s1
InChIKeyCYYFCIWNGWOESQ-VWLOTQADSA-N
MW526.57 g/mol
LogP6.24
Rot. Bonds6

About (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

(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 (PubChem CID 1033640) has the molecular formula C29H22N2O6S and a molecular weight of 526.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1033640
Molecular FormulaC29H22N2O6S
Molecular Weight526.57 g/mol
Exact Mass526.12
IUPAC Name(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
SMILESCCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C29H22N2O6S/c1-3-36-21-14-17(9-11-19(21)32)25-24(26(33)22-13-16-6-4-5-7-20(16)37-22)27(34)28(35)31(25)29-30-18-10-8-15(2)12-23(18)38-29/h4-14,25,32,34H,3H2,1-2H3/t25-/m0/s1
InChIKeyCYYFCIWNGWOESQ-VWLOTQADSA-N
XLogP6.24
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 4582812
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)-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)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734847
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3423069
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
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
ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4865984
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O.
What is the InChIKey of (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?
The InChIKey is CYYFCIWNGWOESQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22N2O6S/c1-3-36-21-14-17(9-11-19(21)32)25-24(26(33)22-13-16-6-4-5-7-20(16)37-22)27(34)28(35)31(25)29-30-18-10-8-15(2)12-23(18)38-29/h4-14,25,32,34H,3H2,1-2H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1033640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).