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

C19H22N4O3S — CID 4574747

IUPAC1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)C2c2cccnc2)s1
InChIInChI=1S/C19H22N4O3S/c1-11-18(27-12(2)21-11)16(24)14-15(13-6-5-7-20-10-13)23(9-8-22(3)4)19(26)17(14)25/h5-7,10,15,25H,8-9H2,1-4H3
InChIKeyVOPWWKUNDVMPPF-UHFFFAOYSA-N
MW386.48 g/mol
LogP-0.32
Rot. Bonds6

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

1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate (PubChem CID 4574747) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[2-(dimethylazaniumyl)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-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
PubChem CID4574747
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)C2c2cccnc2)s1
InChIInChI=1S/C19H22N4O3S/c1-11-18(27-12(2)21-11)16(24)14-15(13-6-5-7-20-10-13)23(9-8-22(3)4)19(26)17(14)25/h5-7,10,15,25H,8-9H2,1-4H3
InChIKeyVOPWWKUNDVMPPF-UHFFFAOYSA-N
XLogP-0.32
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(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
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-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3727638
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)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3925045
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-[(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-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4005609
(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 6996950
(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 1287619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylazaniumyl)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-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate (CID 4574747) is 1-[2-(dimethylazaniumyl)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-(dimethylazaniumyl)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-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate is Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)C2c2cccnc2)s1.
What is the InChIKey of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
The InChIKey is VOPWWKUNDVMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-11-18(27-12(2)21-11)16(24)14-15(13-6-5-7-20-10-13)23(9-8-22(3)4)19(26)17(14)25/h5-7,10,15,25H,8-9H2,1-4H3.
What are the key properties of 1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate?
1-[2-(dimethylazaniumyl)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 386.48 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate is sourced from PubChem (CID 4574747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).