2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium

C18H18NO2S+ — CID 5474577

IUPAC2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(OC)c(/C=C/c2sc3ccccc3[n+]2C)c1
InChIInChI=1S/C18H18NO2S/c1-19-15-6-4-5-7-17(15)22-18(19)11-8-13-12-14(20-2)9-10-16(13)21-3/h4-12H,1-3H3/q+1/b11-8+
InChIKeyAJYDVCNKVYLAFH-DHZHZOJOSA-N
MW312.41 g/mol
LogP3.91
Rot. Bonds4

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

2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 5474577) has the molecular formula C18H18NO2S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID5474577
Molecular FormulaC18H18NO2S+
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(OC)c(/C=C/c2sc3ccccc3[n+]2C)c1
InChIInChI=1S/C18H18NO2S/c1-19-15-6-4-5-7-17(15)22-18(19)11-8-13-12-14(20-2)9-10-16(13)21-3/h4-12H,1-3H3/q+1/b11-8+
InChIKeyAJYDVCNKVYLAFH-DHZHZOJOSA-N
XLogP3.91
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
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-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 5474577) is 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is COc1ccc(OC)c(/C=C/c2sc3ccccc3[n+]2C)c1.
What is the InChIKey of 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is AJYDVCNKVYLAFH-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18NO2S/c1-19-15-6-4-5-7-17(15)22-18(19)11-8-13-12-14(20-2)9-10-16(13)21-3/h4-12H,1-3H3/q+1/b11-8+.
What are the key properties of 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 312.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 5474577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).