calcium;1,3-benzothiazole;hydride

C7H7CaNS — CID 174565212

IUPACcalcium;1,3-benzothiazole;hydride
SMILES[Ca+2].[H-].[H-].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.Ca.2H/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;;;/q;+2;2*-1
InChIKeyNCZYVFJULJHLJV-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.14
Rot. Bonds

About calcium;1,3-benzothiazole;hydride

calcium;1,3-benzothiazole;hydride (PubChem CID 174565212) has the molecular formula C7H7CaNS and a molecular weight of 177.29 g/mol. Its IUPAC name is calcium;1,3-benzothiazole;hydride.

Molecular Properties

Compound Namecalcium;1,3-benzothiazole;hydride
PubChem CID174565212
Molecular FormulaC7H7CaNS
Molecular Weight177.29 g/mol
Exact Mass176.99
IUPAC Namecalcium;1,3-benzothiazole;hydride
SMILES[Ca+2].[H-].[H-].c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.Ca.2H/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;;;/q;+2;2*-1
InChIKeyNCZYVFJULJHLJV-UHFFFAOYSA-N
XLogP2.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
tricalcium;1,3-benzothiazole;diphosphate
CID 175746475
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;isothiocyanic acid
CID 175251975
CID 131664049
CID 131664049
1,3-benzothiazole;formamide
CID 160548939

Frequently Asked Questions

What is the IUPAC name of calcium;1,3-benzothiazole;hydride?
The IUPAC name of calcium;1,3-benzothiazole;hydride (CID 174565212) is calcium;1,3-benzothiazole;hydride.
What is the SMILES notation for calcium;1,3-benzothiazole;hydride?
The canonical SMILES for calcium;1,3-benzothiazole;hydride is [Ca+2].[H-].[H-].c1ccc2scnc2c1.
What is the InChIKey of calcium;1,3-benzothiazole;hydride?
The InChIKey is NCZYVFJULJHLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.Ca.2H/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;;;/q;+2;2*-1.
What are the key properties of calcium;1,3-benzothiazole;hydride?
calcium;1,3-benzothiazole;hydride has a molecular weight of 177.29 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,3-benzothiazole;hydride is sourced from PubChem (CID 174565212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).