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

C28H24N2O4S — CID 108700121

IUPAC4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C28H24N2O4S/c1-17-11-13-21-23(15-17)35-28(29-21)30-25(19-9-6-10-20(16-19)34-2)24(26(32)27(30)33)22(31)14-12-18-7-4-3-5-8-18/h3-11,13,15-16,25,32H,12,14H2,1-2H3
InChIKeyCOUNFWJDCRCWLL-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.72
Rot. Bonds7

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

4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108700121) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108700121
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C28H24N2O4S/c1-17-11-13-21-23(15-17)35-28(29-21)30-25(19-9-6-10-20(16-19)34-2)24(26(32)27(30)33)22(31)14-12-18-7-4-3-5-8-18/h3-11,13,15-16,25,32H,12,14H2,1-2H3
InChIKeyCOUNFWJDCRCWLL-UHFFFAOYSA-N
XLogP5.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189707
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
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-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696980
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3385026
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
4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722560
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 108700103
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
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
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 108700076

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108700121) is 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is COUNFWJDCRCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-17-11-13-21-23(15-17)35-28(29-21)30-25(19-9-6-10-20(16-19)34-2)24(26(32)27(30)33)22(31)14-12-18-7-4-3-5-8-18/h3-11,13,15-16,25,32H,12,14H2,1-2H3.
What are the key properties of 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 484.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108700121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).