2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide

C17H16INOS — CID 164618104

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C17H16NOS.HI/c1-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19-2)11-8-13;/h3-12H,1-2H3;1H/q+1;/p-1/b12-9+;
InChIKeyWLINFYIWVGTCHQ-NBYYMMLRSA-M
MW409.29 g/mol
LogP0.91
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide

2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 164618104) has the molecular formula C17H16INOS and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID164618104
Molecular FormulaC17H16INOS
Molecular Weight409.29 g/mol
Exact Mass409.00
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C17H16NOS.HI/c1-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19-2)11-8-13;/h3-12H,1-2H3;1H/q+1;/p-1/b12-9+;
InChIKeyWLINFYIWVGTCHQ-NBYYMMLRSA-M
XLogP0.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 50.91
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 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (CID 164618104) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is COc1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.[I-].
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is WLINFYIWVGTCHQ-NBYYMMLRSA-M. The full InChI is InChI=1S/C17H16NOS.HI/c1-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19-2)11-8-13;/h3-12H,1-2H3;1H/q+1;/p-1/b12-9+;.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 409.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 164618104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).