3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate

C16H23NO5S2 — CID 88704097

IUPAC3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC/C(=C\c1sc2ccc(C)cc2[n+]1CC)OC.COS(=O)(=O)[O-]
InChIInChI=1S/C15H20NOS.CH4O4S/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15;1-5-6(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10+;
InChIKeyPTDFJXNLTNIPLO-VHPXAQPISA-M
MW373.50 g/mol
LogP3.01
Rot. Bonds5

About 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate

3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate (PubChem CID 88704097) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
PubChem CID88704097
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC/C(=C\c1sc2ccc(C)cc2[n+]1CC)OC.COS(=O)(=O)[O-]
InChIInChI=1S/C15H20NOS.CH4O4S/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15;1-5-6(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10+;
InChIKeyPTDFJXNLTNIPLO-VHPXAQPISA-M
XLogP3.01
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate?
The IUPAC name of 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate (CID 88704097) is 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate.
What is the SMILES notation for 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate?
The canonical SMILES for 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate is CC/C(=C\c1sc2ccc(C)cc2[n+]1CC)OC.COS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate?
The InChIKey is PTDFJXNLTNIPLO-VHPXAQPISA-M. The full InChI is InChI=1S/C15H20NOS.CH4O4S/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15;1-5-6(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10+;.
What are the key properties of 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate?
3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate has a molecular weight of 373.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate is sourced from PubChem (CID 88704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).