diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium

C19H23N2O3S+ — CID 6164699

IUPACdiethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)cc(C)c2c(=O)c(-c3nc(C)cs3)coc12
InChIInChI=1S/C19H22N2O3S/c1-5-21(6-2)8-13-15(22)7-11(3)16-17(23)14(9-24-18(13)16)19-20-12(4)10-25-19/h7,9-10,22H,5-6,8H2,1-4H3/p+1
InChIKeyLHAPAACVCGBGHB-UHFFFAOYSA-O
MW359.47 g/mol
LogP2.66
Rot. Bonds5

About diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium

diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium (PubChem CID 6164699) has the molecular formula C19H23N2O3S+ and a molecular weight of 359.47 g/mol. Its IUPAC name is diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
PubChem CID6164699
Molecular FormulaC19H23N2O3S+
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Namediethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)cc(C)c2c(=O)c(-c3nc(C)cs3)coc12
InChIInChI=1S/C19H22N2O3S/c1-5-21(6-2)8-13-15(22)7-11(3)16-17(23)14(9-24-18(13)16)19-20-12(4)10-25-19/h7,9-10,22H,5-6,8H2,1-4H3/p+1
InChIKeyLHAPAACVCGBGHB-UHFFFAOYSA-O
XLogP2.66
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate
CID 1082196
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 3757734
6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 7372684
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
CID 6984386
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one
CID 6355588
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid
CID 68616372
6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 42235484
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
CID 42235472
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 42235480
8-[(dimethylamino)methyl]-7-hydroxy-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 12869161
3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896842
4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole
CID 116891909

Frequently Asked Questions

What is the IUPAC name of diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium?
The IUPAC name of diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium (CID 6164699) is diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium.
What is the SMILES notation for diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium?
The canonical SMILES for diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium is CC[NH+](CC)Cc1c(O)cc(C)c2c(=O)c(-c3nc(C)cs3)coc12.
What is the InChIKey of diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium?
The InChIKey is LHAPAACVCGBGHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3S/c1-5-21(6-2)8-13-15(22)7-11(3)16-17(23)14(9-24-18(13)16)19-20-12(4)10-25-19/h7,9-10,22H,5-6,8H2,1-4H3/p+1.
What are the key properties of diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium?
diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium has a molecular weight of 359.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium is sourced from PubChem (CID 6164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).