3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one

C27H28N2O5S — CID 108709199

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)s1
InChIInChI=1S/C27H28N2O5S/c1-15(2)14-34-21-11-5-18(6-12-21)13-29-23(19-7-9-20(30)10-8-19)22(25(32)27(29)33)24(31)26-16(3)28-17(4)35-26/h5-12,15,23,30,32H,13-14H2,1-4H3
InChIKeyZCMGITNFALDWCW-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.28
Rot. Bonds8

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108709199) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
PubChem CID108709199
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)s1
InChIInChI=1S/C27H28N2O5S/c1-15(2)14-34-21-11-5-18(6-12-21)13-29-23(19-7-9-20(30)10-8-19)22(25(32)27(29)33)24(31)26-16(3)28-17(4)35-26/h5-12,15,23,30,32H,13-14H2,1-4H3
InChIKeyZCMGITNFALDWCW-UHFFFAOYSA-N
XLogP5.28
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108576722
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108616328
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108612200
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108693983
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108636209
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108649156
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108699118
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4735421

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one (CID 108709199) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?
The InChIKey is ZCMGITNFALDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-15(2)14-34-21-11-5-18(6-12-21)13-29-23(19-7-9-20(30)10-8-19)22(25(32)27(29)33)24(31)26-16(3)28-17(4)35-26/h5-12,15,23,30,32H,13-14H2,1-4H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 492.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108709199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).