benzene;2H-1,3-benzothiazol-2-ide;yttrium

C13H9NSY-2 — CID 138981943

IUPACbenzene;2H-1,3-benzothiazol-2-ide;yttrium
SMILES[Y].[c-]1ccccc1.[c-]1nc2ccccc2s1
InChIInChI=1S/C7H4NS.C6H5.Y/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;/h1-4H;1-5H;/q2*-1;
InChIKeyKGYPXVCGBGQTFT-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.58
Rot. Bonds

About benzene;2H-1,3-benzothiazol-2-ide;yttrium

benzene;2H-1,3-benzothiazol-2-ide;yttrium (PubChem CID 138981943) has the molecular formula C13H9NSY-2 and a molecular weight of 300.20 g/mol. Its IUPAC name is benzene;2H-1,3-benzothiazol-2-ide;yttrium.

Molecular Properties

Compound Namebenzene;2H-1,3-benzothiazol-2-ide;yttrium
PubChem CID138981943
Molecular FormulaC13H9NSY-2
Molecular Weight300.20 g/mol
Exact Mass299.95
IUPAC Namebenzene;2H-1,3-benzothiazol-2-ide;yttrium
SMILES[Y].[c-]1ccccc1.[c-]1nc2ccccc2s1
InChIInChI=1S/C7H4NS.C6H5.Y/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;/h1-4H;1-5H;/q2*-1;
InChIKeyKGYPXVCGBGQTFT-UHFFFAOYSA-N
XLogP3.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;2H-1,3-benzothiazol-2-ide;yttrium?
The IUPAC name of benzene;2H-1,3-benzothiazol-2-ide;yttrium (CID 138981943) is benzene;2H-1,3-benzothiazol-2-ide;yttrium.
What is the SMILES notation for benzene;2H-1,3-benzothiazol-2-ide;yttrium?
The canonical SMILES for benzene;2H-1,3-benzothiazol-2-ide;yttrium is [Y].[c-]1ccccc1.[c-]1nc2ccccc2s1.
What is the InChIKey of benzene;2H-1,3-benzothiazol-2-ide;yttrium?
The InChIKey is KGYPXVCGBGQTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NS.C6H5.Y/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;/h1-4H;1-5H;/q2*-1;.
What are the key properties of benzene;2H-1,3-benzothiazol-2-ide;yttrium?
benzene;2H-1,3-benzothiazol-2-ide;yttrium has a molecular weight of 300.20 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2H-1,3-benzothiazol-2-ide;yttrium is sourced from PubChem (CID 138981943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).