1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

C25H24N4O5S — CID 2951544

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O5S/c1-15-23(35-24(26-15)16-8-5-4-6-9-16)21(30)19-20(17-10-7-11-18(14-17)29(33)34)28(13-12-27(2)3)25(32)22(19)31/h4-11,14,20,31H,12-13H2,1-3H3
InChIKeyLPHVEALHPLCLEC-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.17
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 2951544) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID2951544
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O5S/c1-15-23(35-24(26-15)16-8-5-4-6-9-16)21(30)19-20(17-10-7-11-18(14-17)29(33)34)28(13-12-27(2)3)25(32)22(19)31/h4-11,14,20,31H,12-13H2,1-3H3
InChIKeyLPHVEALHPLCLEC-UHFFFAOYSA-N
XLogP4.17
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 5267360
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619969
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 5267478
2-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267370
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619882
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 5267460
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267375
1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267364
2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267527
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108652069
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108660417

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 2951544) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is LPHVEALHPLCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15-23(35-24(26-15)16-8-5-4-6-9-16)21(30)19-20(17-10-7-11-18(14-17)29(33)34)28(13-12-27(2)3)25(32)22(19)31/h4-11,14,20,31H,12-13H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 492.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2951544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).