3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C21H25FN3O3S+ — CID 7440765

IUPAC3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)s1
InChIInChI=1S/C21H24FN3O3S/c1-12-20(29-13(2)23-12)18(26)16-17(14-8-5-6-9-15(14)22)25(21(28)19(16)27)11-7-10-24(3)4/h5-6,8-9,17,27H,7,10-11H2,1-4H3/p+1/t17-/m0/s1
InChIKeyFOFWMAANUMCOKY-KRWDZBQOSA-O
MW418.51 g/mol
LogP2.01
Rot. Bonds7

About 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7440765) has the molecular formula C21H25FN3O3S+ and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7440765
Molecular FormulaC21H25FN3O3S+
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Name3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)s1
InChIInChI=1S/C21H24FN3O3S/c1-12-20(29-13(2)23-12)18(26)16-17(14-8-5-6-9-15(14)22)25(21(28)19(16)27)11-7-10-24(3)4/h5-6,8-9,17,27H,7,10-11H2,1-4H3/p+1/t17-/m0/s1
InChIKeyFOFWMAANUMCOKY-KRWDZBQOSA-O
XLogP2.01
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2951588
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7182911
2-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7182748
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735685
1-(3,5-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108680648
2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7448059
1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 4735028
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one
CID 44848877
2-(2-chloro-6-fluorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735252
2-(2-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735290
2-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108603286
2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735679

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7440765) is 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)s1.
What is the InChIKey of 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is FOFWMAANUMCOKY-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H24FN3O3S/c1-12-20(29-13(2)23-12)18(26)16-17(14-8-5-6-9-15(14)22)25(21(28)19(16)27)11-7-10-24(3)4/h5-6,8-9,17,27H,7,10-11H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 418.51 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7440765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).