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

C30H24N2O5S — CID 3337625

IUPAC3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C30H24N2O5S/c1-4-36-20-11-9-18(10-12-20)26-24(27(33)22-15-19-7-5-6-8-21(19)37-22)28(34)29(35)32(26)30-31-25-17(3)13-16(2)14-23(25)38-30/h5-15,26,34H,4H2,1-3H3
InChIKeyADRPUSAPPYOUMC-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.84
Rot. Bonds6

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

3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3337625) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID3337625
Molecular FormulaC30H24N2O5S
Molecular Weight524.60 g/mol
Exact Mass524.14
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C30H24N2O5S/c1-4-36-20-11-9-18(10-12-20)26-24(27(33)22-15-19-7-5-6-8-21(19)37-22)28(34)29(35)32(26)30-31-25-17(3)13-16(2)14-23(25)38-30/h5-15,26,34H,4H2,1-3H3
InChIKeyADRPUSAPPYOUMC-UHFFFAOYSA-N
XLogP6.84
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3338609
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033652
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697002
(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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
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)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18828679
3-(1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674787
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193522
ethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249025

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is ADRPUSAPPYOUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-4-36-20-11-9-18(10-12-20)26-24(27(33)22-15-19-7-5-6-8-21(19)37-22)28(34)29(35)32(26)30-31-25-17(3)13-16(2)14-23(25)38-30/h5-15,26,34H,4H2,1-3H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 524.60 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3337625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).