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

C21H26N4O3S — CID 4562420

IUPAC1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1cccnc1
InChIInChI=1S/C21H26N4O3S/c1-5-24(6-2)10-11-25-17(15-8-7-9-22-12-15)16(19(27)21(25)28)18(26)20-13(3)23-14(4)29-20/h7-9,12,17,27H,5-6,10-11H2,1-4H3
InChIKeyCZOASWZPOQKEJC-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.46
Rot. Bonds8

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

1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate (PubChem CID 4562420) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
PubChem CID4562420
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1cccnc1
InChIInChI=1S/C21H26N4O3S/c1-5-24(6-2)10-11-25-17(15-8-7-9-22-12-15)16(19(27)21(25)28)18(26)20-13(3)23-14(4)29-20/h7-9,12,17,27H,5-6,10-11H2,1-4H3
InChIKeyCZOASWZPOQKEJC-UHFFFAOYSA-N
XLogP0.46
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
The IUPAC name of 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) is 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)C1c1cccnc1.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
The InChIKey is CZOASWZPOQKEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-5-24(6-2)10-11-25-17(15-8-7-9-22-12-15)16(19(27)21(25)28)18(26)20-13(3)23-14(4)29-20/h7-9,12,17,27H,5-6,10-11H2,1-4H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate has a molecular weight of 414.53 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate is sourced from PubChem (CID 4562420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).