(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C26H22N2O5S — CID 992936

IUPAC(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C26H22N2O5S/c1-13-11-14(2)21-19(12-13)34-26(27-21)28-22(16-7-5-6-8-17(16)32-4)20(24(30)25(28)31)23(29)18-10-9-15(3)33-18/h5-12,22,30H,1-4H3/t22-/m1/s1
InChIKeyIRENLNCWNBVNGB-JOCHJYFZSA-N
MW474.54 g/mol
LogP5.61
Rot. Bonds5

About (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 992936) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID992936
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C26H22N2O5S/c1-13-11-14(2)21-19(12-13)34-26(27-21)28-22(16-7-5-6-8-17(16)32-4)20(24(30)25(28)31)23(29)18-10-9-15(3)33-18/h5-12,22,30H,1-4H3/t22-/m1/s1
InChIKeyIRENLNCWNBVNGB-JOCHJYFZSA-N
XLogP5.61
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023225
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864696
(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 40994571
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
2-(2,5-dimethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3254321
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4610182
(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
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
(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
4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023229
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
CID 24792441

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 992936) is (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1.
What is the InChIKey of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is IRENLNCWNBVNGB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-13-11-14(2)21-19(12-13)34-26(27-21)28-22(16-7-5-6-8-17(16)32-4)20(24(30)25(28)31)23(29)18-10-9-15(3)33-18/h5-12,22,30H,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 474.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 992936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).