carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium

C17H20N3O3S2Y- — CID 159338038

IUPACcarbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium
SMILESC#CCN1c2nsnc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y]
InChIInChI=1S/C14H11N3O3S2.C2H6.CH3.Y/c1-3-8-17-14-11(15-21-16-14)12(18)13(22(17,19)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,18H,8H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyRYHUIPWUIGIQPZ-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.49
Rot. Bonds2

About carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium

carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium (PubChem CID 159338038) has the molecular formula C17H20N3O3S2Y- and a molecular weight of 467.41 g/mol. Its IUPAC name is carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium
PubChem CID159338038
Molecular FormulaC17H20N3O3S2Y-
Molecular Weight467.41 g/mol
Exact Mass467.00
IUPAC Namecarbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium
SMILESC#CCN1c2nsnc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y]
InChIInChI=1S/C14H11N3O3S2.C2H6.CH3.Y/c1-3-8-17-14-11(15-21-16-14)12(18)13(22(17,19)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,18H,8H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyRYHUIPWUIGIQPZ-UHFFFAOYSA-N
XLogP3.49
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol
CID 87068076
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylpyrido[4,3-c]thiazin-4-ol;yttrium
CID 161370265
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium
CID 158365906
carbanide;1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-[1,3]thiazolo[5,4-c]thiazin-4-ol;ethane;yttrium
CID 158137082
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium
CID 159411297
carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium
CID 159036934
1-ethyl-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 66600094
6-methyl-3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]thiazin-4-ol
CID 66600095
3-(2-methylphenyl)-2,2-dioxo-1-prop-2-enylpyrido[3,4-c]thiazin-4-ol
CID 66678276
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynylthieno[3,2-b]pyridin-5-one;yttrium
CID 160655599
3-ethyl-4-hydroxy-2-methyl-5-(2-methylphenyl)-7-prop-2-ynylthieno[2,3-b]pyridin-6-one
CID 87068142
benzo[f][2,1,3]benzothiadiazole-4,9-dione
CID 5257611

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium?
The IUPAC name of carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium (CID 159338038) is carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium.
What is the SMILES notation for carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium?
The canonical SMILES for carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium is C#CCN1c2nsnc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium?
The InChIKey is RYHUIPWUIGIQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2.C2H6.CH3.Y/c1-3-8-17-14-11(15-21-16-14)12(18)13(22(17,19)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,18H,8H2,2H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium?
carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium has a molecular weight of 467.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium is sourced from PubChem (CID 159338038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).