1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C28H24N2O5S2 — CID 108692200

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccs2)cc1OC
InChIInChI=1S/C28H24N2O5S2/c1-16-26(37-27(29-16)18-8-5-4-6-9-18)24(31)22-23(21-10-7-13-36-21)30(28(33)25(22)32)15-17-11-12-19(34-2)20(14-17)35-3/h4-14,23,32H,15H2,1-3H3
InChIKeyXFMIJUUTJOLQHU-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.98
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108692200) has the molecular formula C28H24N2O5S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108692200
Molecular FormulaC28H24N2O5S2
Molecular Weight532.64 g/mol
Exact Mass532.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccs2)cc1OC
InChIInChI=1S/C28H24N2O5S2/c1-16-26(37-27(29-16)18-8-5-4-6-9-18)24(31)22-23(21-10-7-13-36-21)30(28(33)25(22)32)15-17-11-12-19(34-2)20(14-17)35-3/h4-14,23,32H,15H2,1-3H3
InChIKeyXFMIJUUTJOLQHU-UHFFFAOYSA-N
XLogP5.98
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2950498
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108592968
4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108579790
2-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108603286
2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108693157
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635397
4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108609194
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592186
4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
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4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-2-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108625012
4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108615026
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587752

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108692200) is 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COc1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccs2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is XFMIJUUTJOLQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S2/c1-16-26(37-27(29-16)18-8-5-4-6-9-18)24(31)22-23(21-10-7-13-36-21)30(28(33)25(22)32)15-17-11-12-19(34-2)20(14-17)35-3/h4-14,23,32H,15H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 532.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).