2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol

C17H16NO2S+ — CID 22331957

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol
SMILESCOc1ccc(/C=C/c2sc3ccc(O)cc3[n+]2C)cc1
InChIInChI=1S/C17H15NO2S/c1-18-15-11-13(19)6-9-16(15)21-17(18)10-5-12-3-7-14(20-2)8-4-12/h3-11H,1-2H3/p+1/b10-5+
InChIKeyNZCNGCGMJZPIIT-BJMVGYQFSA-O
MW298.39 g/mol
LogP3.61
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol

2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol (PubChem CID 22331957) has the molecular formula C17H16NO2S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol
PubChem CID22331957
Molecular FormulaC17H16NO2S+
Molecular Weight298.39 g/mol
Exact Mass298.09
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol
SMILESCOc1ccc(/C=C/c2sc3ccc(O)cc3[n+]2C)cc1
InChIInChI=1S/C17H15NO2S/c1-18-15-11-13(19)6-9-16(15)21-17(18)10-5-12-3-7-14(20-2)8-4-12/h3-11H,1-2H3/p+1/b10-5+
InChIKeyNZCNGCGMJZPIIT-BJMVGYQFSA-O
XLogP3.61
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol (CID 22331957) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol is COc1ccc(/C=C/c2sc3ccc(O)cc3[n+]2C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol?
The InChIKey is NZCNGCGMJZPIIT-BJMVGYQFSA-O. The full InChI is InChI=1S/C17H15NO2S/c1-18-15-11-13(19)6-9-16(15)21-17(18)10-5-12-3-7-14(20-2)8-4-12/h3-11H,1-2H3/p+1/b10-5+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-5-ol has a molecular weight of 298.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-5-ol is sourced from PubChem (CID 22331957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).