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

C31H28N4O4S — CID 108706873

IUPACN-[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
SMILESCC(=O)Nc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C31H28N4O4S/c1-18-29(40-30(32-18)21-9-6-5-7-10-21)27(37)25-26(20-13-15-23(16-14-20)34(3)4)35(31(39)28(25)38)24-12-8-11-22(17-24)33-19(2)36/h5-17,26,38H,1-4H3,(H,33,36)
InChIKeyPQVLIMJXIMCFBK-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 108706873) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID108706873
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC NameN-[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
SMILESCC(=O)Nc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C31H28N4O4S/c1-18-29(40-30(32-18)21-9-6-5-7-10-21)27(37)25-26(20-13-15-23(16-14-20)34(3)4)35(31(39)28(25)38)24-12-8-11-22(17-24)33-19(2)36/h5-17,26,38H,1-4H3,(H,33,36)
InChIKeyPQVLIMJXIMCFBK-UHFFFAOYSA-N
XLogP5.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108668054
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
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
1-(3-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633445
1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108575456
2-(4-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108600735
2-(4-tert-butylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108585621
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
4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108697765
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108673706
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 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?
The InChIKey is PQVLIMJXIMCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-18-29(40-30(32-18)21-9-6-5-7-10-21)27(37)25-26(20-13-15-23(16-14-20)34(3)4)35(31(39)28(25)38)24-12-8-11-22(17-24)33-19(2)36/h5-17,26,38H,1-4H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 552.66 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108706873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).