5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium

C10H12NOS+ — CID 679603

IUPAC5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2sc(C)[n+](C)c2c1
InChIInChI=1S/C10H12NOS/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7/h4-6H,1-3H3/q+1
InChIKeyITELWFSIVVCAAI-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.04
Rot. Bonds1

About 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium

5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium (PubChem CID 679603) has the molecular formula C10H12NOS+ and a molecular weight of 194.28 g/mol. Its IUPAC name is 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium
PubChem CID679603
Molecular FormulaC10H12NOS+
Molecular Weight194.28 g/mol
Exact Mass194.06
IUPAC Name5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2sc(C)[n+](C)c2c1
InChIInChI=1S/C10H12NOS/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7/h4-6H,1-3H3/q+1
InChIKeyITELWFSIVVCAAI-UHFFFAOYSA-N
XLogP2.04
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium (CID 679603) is 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium is COc1ccc2sc(C)[n+](C)c2c1.
What is the InChIKey of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium?
The InChIKey is ITELWFSIVVCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NOS/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7/h4-6H,1-3H3/q+1.
What are the key properties of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium?
5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium has a molecular weight of 194.28 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 679603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).