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

C23H29N3O4S — CID 3941533

IUPAC1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-6-30-17-10-8-16(9-11-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)13-7-12-25(4)5/h8-11,19,28H,6-7,12-13H2,1-5H3
InChIKeyBCUKCVAZCHWNGO-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.07
Rot. Bonds9

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

1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3941533) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3941533
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-6-30-17-10-8-16(9-11-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)13-7-12-25(4)5/h8-11,19,28H,6-7,12-13H2,1-5H3
InChIKeyBCUKCVAZCHWNGO-UHFFFAOYSA-N
XLogP1.07
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate (CID 3941533) is 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate is CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is BCUKCVAZCHWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-6-30-17-10-8-16(9-11-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)13-7-12-25(4)5/h8-11,19,28H,6-7,12-13H2,1-5H3.
What are the key properties of 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate?
1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 443.57 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3941533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).