3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

C22H16FN3O6S — CID 108682641

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C22H16FN3O6S/c1-10-21(33-11(2)24-10)19(28)17-18(12-3-8-16(27)15(9-12)26(31)32)25(22(30)20(17)29)14-6-4-13(23)5-7-14/h3-9,18,27,29H,1-2H3
InChIKeyYVQVQBJERZDDNT-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.30
Rot. Bonds5

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 108682641) has the molecular formula C22H16FN3O6S and a molecular weight of 469.45 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID108682641
Molecular FormulaC22H16FN3O6S
Molecular Weight469.45 g/mol
Exact Mass469.07
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C22H16FN3O6S/c1-10-21(33-11(2)24-10)19(28)17-18(12-3-8-16(27)15(9-12)26(31)32)25(22(30)20(17)29)14-6-4-13(23)5-7-14/h3-9,18,27,29H,1-2H3
InChIKeyYVQVQBJERZDDNT-UHFFFAOYSA-N
XLogP4.30
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625444
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108642624
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108716151
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584189
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 108697849
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582192
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 4733769
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
1-(3,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638234
2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108706785
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (CID 108682641) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is YVQVQBJERZDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O6S/c1-10-21(33-11(2)24-10)19(28)17-18(12-3-8-16(27)15(9-12)26(31)32)25(22(30)20(17)29)14-6-4-13(23)5-7-14/h3-9,18,27,29H,1-2H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 469.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108682641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).