carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium

C18H21F3NO3S2Y- — CID 162135480

IUPACcarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium
SMILESCC.Cc1ccccc1C1=C(O)c2sccc2N(CC(F)(F)F)S1(=O)=O.[CH3-].[Y]
InChIInChI=1S/C15H12F3NO3S2.C2H6.CH3.Y/c1-9-4-2-3-5-10(9)14-12(20)13-11(6-7-23-13)19(24(14,21)22)8-15(16,17)18;1-2;;/h2-7,20H,8H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyNCWCSEIYIHHIAQ-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.63
Rot. Bonds2

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

carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium (PubChem CID 162135480) has the molecular formula C18H21F3NO3S2Y- and a molecular weight of 509.40 g/mol. Its IUPAC name is carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium
PubChem CID162135480
Molecular FormulaC18H21F3NO3S2Y-
Molecular Weight509.40 g/mol
Exact Mass509.00
IUPAC Namecarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium
SMILESCC.Cc1ccccc1C1=C(O)c2sccc2N(CC(F)(F)F)S1(=O)=O.[CH3-].[Y]
InChIInChI=1S/C15H12F3NO3S2.C2H6.CH3.Y/c1-9-4-2-3-5-10(9)14-12(20)13-11(6-7-23-13)19(24(14,21)22)8-15(16,17)18;1-2;;/h2-7,20H,8H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyNCWCSEIYIHHIAQ-UHFFFAOYSA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.63
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

3-(2-Methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol
CID 66600064
3-(2-Methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[2,3-c]thiazin-4-ol
CID 66600128
1-(2,2-Difluoroethyl)-5-ethyl-6-methyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 87067868
1-(2,2-Difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 87068047
1-(2,2-Difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 87068052
1-(2,2-Difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
CID 87068091
1-(2,2-Difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 87068128
Carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[2,3-c]thiazin-4-ol;yttrium
CID 158672261
1-[(3-Fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 175687544
1-Benzyl-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 134716026
1-Ethyl-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 66600165
1-Ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
CID 66600176

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium?
The IUPAC name of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium (CID 162135480) is carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium.
What is the SMILES notation for carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium?
The canonical SMILES for carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium is CC.Cc1ccccc1C1=C(O)c2sccc2N(CC(F)(F)F)S1(=O)=O.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium?
The InChIKey is NCWCSEIYIHHIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S2.C2H6.CH3.Y/c1-9-4-2-3-5-10(9)14-12(20)13-11(6-7-23-13)19(24(14,21)22)8-15(16,17)18;1-2;;/h2-7,20H,8H2,1H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium?
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium has a molecular weight of 509.40 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)thieno[3,2-c]thiazin-4-ol;yttrium is sourced from PubChem (CID 162135480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).