1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate

C21H25N3O3S — CID 3903815

IUPAC1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-6-8-15(9-7-12)17-16(18(25)20-13(2)22-14(3)28-20)19(26)21(27)24(17)11-10-23(4)5/h6-9,17,26H,10-11H2,1-5H3
InChIKeyTTWRMOZBZSSJMO-UHFFFAOYSA-N
MW399.52 g/mol
LogP0.59
Rot. Bonds6

About 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate

1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3903815) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3903815
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-6-8-15(9-7-12)17-16(18(25)20-13(2)22-14(3)28-20)19(26)21(27)24(17)11-10-23(4)5/h6-9,17,26H,10-11H2,1-5H3
InChIKeyTTWRMOZBZSSJMO-UHFFFAOYSA-N
XLogP0.59
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3925045
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4574747
1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3941533
2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 5137629
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4005609
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
1-[3-(diethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-phenyl-2H-pyrrol-4-olate
CID 3523088
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4562420
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
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071
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-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one
CID 44848877

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (CID 3903815) is 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is TTWRMOZBZSSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-12-6-8-15(9-7-12)17-16(18(25)20-13(2)22-14(3)28-20)19(26)21(27)24(17)11-10-23(4)5/h6-9,17,26H,10-11H2,1-5H3.
What are the key properties of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 399.52 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3903815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).