carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium

C24H28NO3S2Y- — CID 159036934

IUPACcarbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium
SMILESCC.CCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O.[CH3-].[Y]
InChIInChI=1S/C21H19NO3S2.C2H6.CH3.Y/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2;1-2;;/h4-13,23H,3H2,1-2H3;1-2H3;1H3;/q;;-1;
InChIKeyNYADDQDLEKEAHD-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.75
Rot. Bonds3

About carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium

carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium (PubChem CID 159036934) has the molecular formula C24H28NO3S2Y- and a molecular weight of 531.53 g/mol. Its IUPAC name is carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium
PubChem CID159036934
Molecular FormulaC24H28NO3S2Y-
Molecular Weight531.53 g/mol
Exact Mass531.06
IUPAC Namecarbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium
SMILESCC.CCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O.[CH3-].[Y]
InChIInChI=1S/C21H19NO3S2.C2H6.CH3.Y/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2;1-2;;/h4-13,23H,3H2,1-2H3;1-2H3;1H3;/q;;-1;
InChIKeyNYADDQDLEKEAHD-UHFFFAOYSA-N
XLogP6.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 66600094
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;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium
CID 159338038
3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol
CID 87068076
3-(2-methylphenyl)-2,2-dioxo-1-prop-2-enylpyrido[3,4-c]thiazin-4-ol
CID 66678276
4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 161484086
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
CID 101101183
6-ethyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814575
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
4-methyl-5,5-dioxo-6-phenyldibenzothiophen-2-ol
CID 167107193
ethane;1-methyl-2-(3-phenylphenyl)benzene
CID 142541189

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium?
The IUPAC name of carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium (CID 159036934) is carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium.
What is the SMILES notation for carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium?
The canonical SMILES for carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium is CC.CCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium?
The InChIKey is NYADDQDLEKEAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2.C2H6.CH3.Y/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2;1-2;;/h4-13,23H,3H2,1-2H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium?
carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium has a molecular weight of 531.53 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium is sourced from PubChem (CID 159036934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).