2,4,5,6-tetradeuterio-1,3-benzothiazole

C7H5NS — CID 71776398

IUPAC2,4,5,6-tetradeuterio-1,3-benzothiazole
SMILES[2H]c1nc2c([2H])c([2H])c([2H])cc2s1
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1D,2D,3D,5D
InChIKeyIOJUPLGTWVMSFF-RZIJKAHPSA-N
MW139.22 g/mol
LogP2.30
Rot. Bonds

About 2,4,5,6-tetradeuterio-1,3-benzothiazole

2,4,5,6-tetradeuterio-1,3-benzothiazole (PubChem CID 71776398) has the molecular formula C7H5NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2,4,5,6-tetradeuterio-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,5,6-tetradeuterio-1,3-benzothiazole
PubChem CID71776398
Molecular FormulaC7H5NS
Molecular Weight139.22 g/mol
Exact Mass139.04
IUPAC Name2,4,5,6-tetradeuterio-1,3-benzothiazole
SMILES[2H]c1nc2c([2H])c([2H])c([2H])cc2s1
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1D,2D,3D,5D
InChIKeyIOJUPLGTWVMSFF-RZIJKAHPSA-N
XLogP2.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-deuterio-1,3-benzothiazole-6-sulfinate
CID 170318901
ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate
CID 57195430
3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline
CID 102271519
2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriophenyl)pyridine
CID 59070802
5,6,7,8-tetradeuterio-2-(tribromomethyl)quinoline
CID 10643715
3,4,5-trideuterio-2-(2,3,4,5-tetradeuteriophenyl)pyridine
CID 140711713
N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide
CID 146309108
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
[dimethyl-(3,4,5-trideuterio-2-fluorophenyl)silyl]oxy-dimethyl-(3,4,5-trideuterio-2-fluorophenyl)silane
CID 122205893

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetradeuterio-1,3-benzothiazole?
The IUPAC name of 2,4,5,6-tetradeuterio-1,3-benzothiazole (CID 71776398) is 2,4,5,6-tetradeuterio-1,3-benzothiazole.
What is the SMILES notation for 2,4,5,6-tetradeuterio-1,3-benzothiazole?
The canonical SMILES for 2,4,5,6-tetradeuterio-1,3-benzothiazole is [2H]c1nc2c([2H])c([2H])c([2H])cc2s1.
What is the InChIKey of 2,4,5,6-tetradeuterio-1,3-benzothiazole?
The InChIKey is IOJUPLGTWVMSFF-RZIJKAHPSA-N. The full InChI is InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1D,2D,3D,5D.
What are the key properties of 2,4,5,6-tetradeuterio-1,3-benzothiazole?
2,4,5,6-tetradeuterio-1,3-benzothiazole has a molecular weight of 139.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetradeuterio-1,3-benzothiazole is sourced from PubChem (CID 71776398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).