(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one

C26H22N2O6S — CID 1244518

IUPAC(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC
InChIInChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(16-9-7-11-18(32-3)24(16)33-4)20(23(30)25(28)31)22(29)19-12-15-8-5-6-10-17(15)34-19/h5-12,21,30H,1-4H3/t21-/m0/s1
InChIKeyNXCHTALJOUFISU-NRFANRHFSA-N
MW490.54 g/mol
LogP5.31
Rot. Bonds6

About (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one

(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1244518) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1244518
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC
InChIInChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(16-9-7-11-18(32-3)24(16)33-4)20(23(30)25(28)31)22(29)19-12-15-8-5-6-10-17(15)34-19/h5-12,21,30H,1-4H3/t21-/m0/s1
InChIKeyNXCHTALJOUFISU-NRFANRHFSA-N
XLogP5.31
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one with MolForge

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Related Compounds

(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1244515
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)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 18828689
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5190557
3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 18828680
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 18828767
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
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 18828735
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 3316709
(2R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033480
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667577
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677135

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one (CID 1244518) is (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC.
What is the InChIKey of (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is NXCHTALJOUFISU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-13-14(2)35-26(27-13)28-21(16-9-7-11-18(32-3)24(16)33-4)20(23(30)25(28)31)22(29)19-12-15-8-5-6-10-17(15)34-19/h5-12,21,30H,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 490.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1244518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).