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

C31H24N2O5S — CID 3470381

IUPAC4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C31H24N2O5S/c1-18-8-14-23-25(16-18)39-31(32-23)33-27(26(29(35)30(33)36)28(34)24-15-9-19(2)38-24)21-10-12-22(13-11-21)37-17-20-6-4-3-5-7-20/h3-16,27,35H,17H2,1-2H3
InChIKeyWQXNNNGOSZRLBI-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.87
Rot. Bonds7

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3470381) has the molecular formula C31H24N2O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID3470381
Molecular FormulaC31H24N2O5S
Molecular Weight536.61 g/mol
Exact Mass536.14
IUPAC Name4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C31H24N2O5S/c1-18-8-14-23-25(16-18)39-31(32-23)33-27(26(29(35)30(33)36)28(34)24-15-9-19(2)38-24)21-10-12-22(13-11-21)37-17-20-6-4-3-5-7-20/h3-16,27,35H,17H2,1-2H3
InChIKeyWQXNNNGOSZRLBI-UHFFFAOYSA-N
XLogP6.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3413927
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424049
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-iodophenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424053
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6296055
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 3424055
2-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3831782
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696980
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 4582812

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 3470381) is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is WQXNNNGOSZRLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O5S/c1-18-8-14-23-25(16-18)39-31(32-23)33-27(26(29(35)30(33)36)28(34)24-15-9-19(2)38-24)21-10-12-22(13-11-21)37-17-20-6-4-3-5-7-20/h3-16,27,35H,17H2,1-2H3.
What are the key properties of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 536.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3470381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).