3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide

C11H14INOS — CID 12646448

IUPAC3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc(OC)ccc21.[I-]
InChIInChI=1S/C11H14NOS.HI/c1-4-12-8(2)14-11-7-9(13-3)5-6-10(11)12;/h5-7H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyNMJOSVDNYMJWNS-UHFFFAOYSA-M
MW335.21 g/mol
LogP-0.47
Rot. Bonds2

About 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide

3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 12646448) has the molecular formula C11H14INOS and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID12646448
Molecular FormulaC11H14INOS
Molecular Weight335.21 g/mol
Exact Mass334.98
IUPAC Name3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc(OC)ccc21.[I-]
InChIInChI=1S/C11H14NOS.HI/c1-4-12-8(2)14-11-7-9(13-3)5-6-10(11)12;/h5-7H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyNMJOSVDNYMJWNS-UHFFFAOYSA-M
XLogP-0.47
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide (CID 12646448) is 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide is CC[n+]1c(C)sc2cc(OC)ccc21.[I-].
What is the InChIKey of 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is NMJOSVDNYMJWNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NOS.HI/c1-4-12-8(2)14-11-7-9(13-3)5-6-10(11)12;/h5-7H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide?
3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 335.21 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 12646448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).