2-methyl-3-oxido-1,3-benzothiazol-3-ium

C8H7NOS — CID 13285743

IUPAC2-methyl-3-oxido-1,3-benzothiazol-3-ium
SMILESCc1sc2ccccc2[n+]1[O-]
InChIInChI=1S/C8H7NOS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKeyINPKNILVJBVTCN-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.84
Rot. Bonds

About 2-methyl-3-oxido-1,3-benzothiazol-3-ium

2-methyl-3-oxido-1,3-benzothiazol-3-ium (PubChem CID 13285743) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-methyl-3-oxido-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-oxido-1,3-benzothiazol-3-ium
PubChem CID13285743
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-methyl-3-oxido-1,3-benzothiazol-3-ium
SMILESCc1sc2ccccc2[n+]1[O-]
InChIInChI=1S/C8H7NOS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKeyINPKNILVJBVTCN-UHFFFAOYSA-N
XLogP1.84
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxido-1,3-benzothiazol-3-ium?
The IUPAC name of 2-methyl-3-oxido-1,3-benzothiazol-3-ium (CID 13285743) is 2-methyl-3-oxido-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-methyl-3-oxido-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-methyl-3-oxido-1,3-benzothiazol-3-ium is Cc1sc2ccccc2[n+]1[O-].
What is the InChIKey of 2-methyl-3-oxido-1,3-benzothiazol-3-ium?
The InChIKey is INPKNILVJBVTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3.
What are the key properties of 2-methyl-3-oxido-1,3-benzothiazol-3-ium?
2-methyl-3-oxido-1,3-benzothiazol-3-ium has a molecular weight of 165.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxido-1,3-benzothiazol-3-ium is sourced from PubChem (CID 13285743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).