tricalcium;1,3-benzothiazole;diphosphate

C7H5Ca3NO8P2S — CID 175746475

IUPACtricalcium;1,3-benzothiazole;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.3Ca.2H3O4P/c1-2-4-7-6(3-1)8-5-9-7;;;;2*1-5(2,3)4/h1-5H;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyBMQAUIVNLXHFLQ-UHFFFAOYSA-H
MW445.37 g/mol
LogP-4.50
Rot. Bonds

About tricalcium;1,3-benzothiazole;diphosphate

tricalcium;1,3-benzothiazole;diphosphate (PubChem CID 175746475) has the molecular formula C7H5Ca3NO8P2S and a molecular weight of 445.37 g/mol. Its IUPAC name is tricalcium;1,3-benzothiazole;diphosphate.

Molecular Properties

Compound Nametricalcium;1,3-benzothiazole;diphosphate
PubChem CID175746475
Molecular FormulaC7H5Ca3NO8P2S
Molecular Weight445.37 g/mol
Exact Mass444.81
IUPAC Nametricalcium;1,3-benzothiazole;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.3Ca.2H3O4P/c1-2-4-7-6(3-1)8-5-9-7;;;;2*1-5(2,3)4/h1-5H;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyBMQAUIVNLXHFLQ-UHFFFAOYSA-H
XLogP-4.50
TPSA185.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 5-4.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricalcium;1,3-benzothiazole;diphosphate?
The IUPAC name of tricalcium;1,3-benzothiazole;diphosphate (CID 175746475) is tricalcium;1,3-benzothiazole;diphosphate.
What is the SMILES notation for tricalcium;1,3-benzothiazole;diphosphate?
The canonical SMILES for tricalcium;1,3-benzothiazole;diphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].c1ccc2scnc2c1.
What is the InChIKey of tricalcium;1,3-benzothiazole;diphosphate?
The InChIKey is BMQAUIVNLXHFLQ-UHFFFAOYSA-H. The full InChI is InChI=1S/C7H5NS.3Ca.2H3O4P/c1-2-4-7-6(3-1)8-5-9-7;;;;2*1-5(2,3)4/h1-5H;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;1,3-benzothiazole;diphosphate?
tricalcium;1,3-benzothiazole;diphosphate has a molecular weight of 445.37 g/mol, XLogP of -4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;1,3-benzothiazole;diphosphate is sourced from PubChem (CID 175746475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).