N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide

C31H27N3O4S — CID 108683680

IUPACN-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-4-20-10-12-21(13-11-20)26-25(27(36)29-18(2)32-30(39-29)22-8-6-5-7-9-22)28(37)31(38)34(26)24-16-14-23(15-17-24)33-19(3)35/h5-17,26,37H,4H2,1-3H3,(H,33,35)
InChIKeyCBCOIAATHHUXPR-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.42
Rot. Bonds7

About N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide

N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (PubChem CID 108683680) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID108683680
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC NameN-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-4-20-10-12-21(13-11-20)26-25(27(36)29-18(2)32-30(39-29)22-8-6-5-7-9-22)28(37)31(38)34(26)24-16-14-23(15-17-24)33-19(3)35/h5-17,26,37H,4H2,1-3H3,(H,33,35)
InChIKeyCBCOIAATHHUXPR-UHFFFAOYSA-N
XLogP6.42
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683512
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001
N-[3-[2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108706873
2-(4-ethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108595056
2-(4-tert-butylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108585621
1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108686550
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595525
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582192
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108677794
1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679692
4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108616590
ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108670228

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (CID 108683680) is N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is CCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The InChIKey is CBCOIAATHHUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-4-20-10-12-21(13-11-20)26-25(27(36)29-18(2)32-30(39-29)22-8-6-5-7-9-22)28(37)31(38)34(26)24-16-14-23(15-17-24)33-19(3)35/h5-17,26,37H,4H2,1-3H3,(H,33,35).
What are the key properties of N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide has a molecular weight of 537.64 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 108683680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).