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

C28H24N2O9S — CID 5190557

IUPACmethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cc(OC)c(OC)c(OC)c2)nc1C
InChIInChI=1S/C28H24N2O9S/c1-13-25(27(34)38-5)40-28(29-13)30-21(15-11-18(35-2)24(37-4)19(12-15)36-3)20(23(32)26(30)33)22(31)17-10-14-8-6-7-9-16(14)39-17/h6-12,21,32H,1-5H3
InChIKeyMKTDUMZVZGMMHK-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.79
Rot. Bonds8

About 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

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 (PubChem CID 5190557) has the molecular formula C28H24N2O9S and a molecular weight of 564.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID5190557
Molecular FormulaC28H24N2O9S
Molecular Weight564.57 g/mol
Exact Mass564.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cc(OC)c(OC)c(OC)c2)nc1C
InChIInChI=1S/C28H24N2O9S/c1-13-25(27(34)38-5)40-28(29-13)30-21(15-11-18(35-2)24(37-4)19(12-15)36-3)20(23(32)26(30)33)22(31)17-10-14-8-6-7-9-16(14)39-17/h6-12,21,32H,1-5H3
InChIKeyMKTDUMZVZGMMHK-UHFFFAOYSA-N
XLogP4.79
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

methyl 2-[3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193749
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
methyl 4-[1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3283037
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193522
(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
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-[(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
methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188849
ethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249025
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cc(OC)c(OC)c(OC)c2)nc1C.
What is the InChIKey of 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?
The InChIKey is MKTDUMZVZGMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O9S/c1-13-25(27(34)38-5)40-28(29-13)30-21(15-11-18(35-2)24(37-4)19(12-15)36-3)20(23(32)26(30)33)22(31)17-10-14-8-6-7-9-16(14)39-17/h6-12,21,32H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 564.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).