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

C19H22NO4SY- — CID 158365906

IUPACcarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium
SMILESC#CCN1c2occc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y]
InChIInChI=1S/C16H13NO4S.C2H6.CH3.Y/c1-3-9-17-16-13(8-10-21-16)14(18)15(22(17,19)20)12-7-5-4-6-11(12)2;1-2;;/h1,4-8,10,18H,9H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyZKYSOXOVSUZUAR-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.23
Rot. Bonds2

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

carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium (PubChem CID 158365906) has the molecular formula C19H22NO4SY- and a molecular weight of 449.36 g/mol. Its IUPAC name is carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium
PubChem CID158365906
Molecular FormulaC19H22NO4SY-
Molecular Weight449.36 g/mol
Exact Mass449.03
IUPAC Namecarbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium
SMILESC#CCN1c2occc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y]
InChIInChI=1S/C16H13NO4S.C2H6.CH3.Y/c1-3-9-17-16-13(8-10-21-16)14(18)15(22(17,19)20)12-7-5-4-6-11(12)2;1-2;;/h1,4-8,10,18H,9H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyZKYSOXOVSUZUAR-UHFFFAOYSA-N
XLogP4.23
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium?
The IUPAC name of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium (CID 158365906) is carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium.
What is the SMILES notation for carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium?
The canonical SMILES for carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium is C#CCN1c2occc2C(O)=C(c2ccccc2C)S1(=O)=O.CC.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium?
The InChIKey is ZKYSOXOVSUZUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S.C2H6.CH3.Y/c1-3-9-17-16-13(8-10-21-16)14(18)15(22(17,19)20)12-7-5-4-6-11(12)2;1-2;;/h1,4-8,10,18H,9H2,2H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium?
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium has a molecular weight of 449.36 g/mol, XLogP of 4.23, 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-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium is sourced from PubChem (CID 158365906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).