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

C32H24N2O7S — CID 5193522

IUPACmethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(OCc3ccccc3)cc2)nc1C
InChIInChI=1S/C32H24N2O7S/c1-18-29(31(38)39-2)42-32(33-18)34-26(20-12-14-22(15-13-20)40-17-19-8-4-3-5-9-19)25(28(36)30(34)37)27(35)24-16-21-10-6-7-11-23(21)41-24/h3-16,26,36H,17H2,1-2H3
InChIKeyCXLMSQSVOKPHTN-UHFFFAOYSA-N
MW580.62 g/mol
LogP6.35
Rot. Bonds8

About 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

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 (PubChem CID 5193522) has the molecular formula C32H24N2O7S and a molecular weight of 580.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5193522
Molecular FormulaC32H24N2O7S
Molecular Weight580.62 g/mol
Exact Mass580.13
IUPAC Namemethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(OCc3ccccc3)cc2)nc1C
InChIInChI=1S/C32H24N2O7S/c1-18-29(31(38)39-2)42-32(33-18)34-26(20-12-14-22(15-13-20)40-17-19-8-4-3-5-9-19)25(28(36)30(34)37)27(35)24-16-21-10-6-7-11-23(21)41-24/h3-16,26,36H,17H2,1-2H3
InChIKeyCXLMSQSVOKPHTN-UHFFFAOYSA-N
XLogP6.35
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5190557
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
prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3254197
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3598999
(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
ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5196288
prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249219
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 3529608
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(OCc3ccccc3)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is CXLMSQSVOKPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O7S/c1-18-29(31(38)39-2)42-32(33-18)34-26(20-12-14-22(15-13-20)40-17-19-8-4-3-5-9-19)25(28(36)30(34)37)27(35)24-16-21-10-6-7-11-23(21)41-24/h3-16,26,36H,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 580.62 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5193522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).