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

C23H29N3O5S — CID 4005609

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-13-22(32-14(2)24-13)20(27)18-19(15-8-9-16(30-5)17(12-15)31-6)26(23(29)21(18)28)11-7-10-25(3)4/h8-9,12,19,28H,7,10-11H2,1-6H3
InChIKeyZMKXOVLIVIZORF-UHFFFAOYSA-N
MW459.57 g/mol
LogP0.69
Rot. Bonds9

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

2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4005609) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID4005609
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-13-22(32-14(2)24-13)20(27)18-19(15-8-9-16(30-5)17(12-15)31-6)26(23(29)21(18)28)11-7-10-25(3)4/h8-9,12,19,28H,7,10-11H2,1-6H3
InChIKeyZMKXOVLIVIZORF-UHFFFAOYSA-N
XLogP0.69
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 4280576
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3903815
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3700039
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108690168
1-[3-(diethylamino)propyl]-2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3490051
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-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4574747
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
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-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 4735003

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 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) is 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is ZMKXOVLIVIZORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-13-22(32-14(2)24-13)20(27)18-19(15-8-9-16(30-5)17(12-15)31-6)26(23(29)21(18)28)11-7-10-25(3)4/h8-9,12,19,28H,7,10-11H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 459.57 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4005609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).