methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H20N2O8S — CID 97354145

IUPACmethyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2cccc(O)c2)nc1C
InChIInChI=1S/C26H20N2O8S/c1-12-23(25(33)35-3)37-26(27-12)28-19(13-6-4-8-15(29)10-13)18(21(31)24(28)32)20(30)17-11-14-7-5-9-16(34-2)22(14)36-17/h4-11,19,29,31H,1-3H3/t19-/m0/s1
InChIKeyCPWYJMFCUNKKES-IBGZPJMESA-N
MW520.52 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 97354145) has the molecular formula C26H20N2O8S and a molecular weight of 520.52 g/mol. Its IUPAC name is methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID97354145
Molecular FormulaC26H20N2O8S
Molecular Weight520.52 g/mol
Exact Mass520.09
IUPAC Namemethyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2cccc(O)c2)nc1C
InChIInChI=1S/C26H20N2O8S/c1-12-23(25(33)35-3)37-26(27-12)28-19(13-6-4-8-15(29)10-13)18(21(31)24(28)32)20(30)17-11-14-7-5-9-16(34-2)22(14)36-17/h4-11,19,29,31H,1-3H3/t19-/m0/s1
InChIKeyCPWYJMFCUNKKES-IBGZPJMESA-N
XLogP4.48
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261102
methyl 2-[2-(4-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261103
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261108
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5241581
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
ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4865987
ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4865984
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864608
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
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108681853
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5261189
prop-2-enyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 97354145) is methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2cccc(O)c2)nc1C.
What is the InChIKey of methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CPWYJMFCUNKKES-IBGZPJMESA-N. The full InChI is InChI=1S/C26H20N2O8S/c1-12-23(25(33)35-3)37-26(27-12)28-19(13-6-4-8-15(29)10-13)18(21(31)24(28)32)20(30)17-11-14-7-5-9-16(34-2)22(14)36-17/h4-11,19,29,31H,1-3H3/t19-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 97354145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).