4-methyl-1,3-benzothiazol-3-ium-2-amine chloride

C8H9ClN2S — CID 135502817

IUPAC4-methyl-1,3-benzothiazol-3-ium-2-amine chloride
SMILESCc1cccc2sc(N)[nH+]c12.[Cl-]
InChIInChI=1S/C8H8N2S.ClH/c1-5-3-2-4-6-7(5)10-8(9)11-6;/h2-4H,1H3,(H2,9,10);1H
InChIKeyKNAIBOSDRKAJKG-UHFFFAOYSA-N
MW200.69 g/mol
LogP-1.39
Rot. Bonds

About 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride

4-methyl-1,3-benzothiazol-3-ium-2-amine chloride (PubChem CID 135502817) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4-methyl-1,3-benzothiazol-3-ium-2-amine chloride
PubChem CID135502817
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name4-methyl-1,3-benzothiazol-3-ium-2-amine chloride
SMILESCc1cccc2sc(N)[nH+]c12.[Cl-]
InChIInChI=1S/C8H8N2S.ClH/c1-5-3-2-4-6-7(5)10-8(9)11-6;/h2-4H,1H3,(H2,9,10);1H
InChIKeyKNAIBOSDRKAJKG-UHFFFAOYSA-N
XLogP-1.39
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride?
The IUPAC name of 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride (CID 135502817) is 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride?
The canonical SMILES for 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride is Cc1cccc2sc(N)[nH+]c12.[Cl-].
What is the InChIKey of 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride?
The InChIKey is KNAIBOSDRKAJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S.ClH/c1-5-3-2-4-6-7(5)10-8(9)11-6;/h2-4H,1H3,(H2,9,10);1H.
What are the key properties of 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride?
4-methyl-1,3-benzothiazol-3-ium-2-amine chloride has a molecular weight of 200.69 g/mol, XLogP of -1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-benzothiazol-3-ium-2-amine chloride is sourced from PubChem (CID 135502817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).