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

C23H29N3O3S — CID 3925045

IUPAC1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1ccc(C)cc1
InChIInChI=1S/C23H29N3O3S/c1-6-25(7-2)12-13-26-19(17-10-8-14(3)9-11-17)18(21(28)23(26)29)20(27)22-15(4)24-16(5)30-22/h8-11,19,28H,6-7,12-13H2,1-5H3
InChIKeyDGMJAHXAVALJEN-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.37
Rot. Bonds8

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

1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3925045) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3925045
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1ccc(C)cc1
InChIInChI=1S/C23H29N3O3S/c1-6-25(7-2)12-13-26-19(17-10-8-14(3)9-11-17)18(21(28)23(26)29)20(27)22-15(4)24-16(5)30-22/h8-11,19,28H,6-7,12-13H2,1-5H3
InChIKeyDGMJAHXAVALJEN-UHFFFAOYSA-N
XLogP1.37
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylazaniumyl)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-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (CID 3925045) is 1-[2-(diethylazaniumyl)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-(diethylazaniumyl)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-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1ccc(C)cc1.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is DGMJAHXAVALJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-25(7-2)12-13-26-19(17-10-8-14(3)9-11-17)18(21(28)23(26)29)20(27)22-15(4)24-16(5)30-22/h8-11,19,28H,6-7,12-13H2,1-5H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 427.57 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3925045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).