8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium

C14H15N2OS+ — CID 834959

IUPAC8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium
SMILESCOc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12
InChIInChI=1S/C14H15N2OS/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14/h5-7H,1-4H3/q+1
InChIKeyVJDGGBLMNLJRQK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.97
Rot. Bonds1

About 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium

8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium (PubChem CID 834959) has the molecular formula C14H15N2OS+ and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium.

Molecular Properties

Compound Name8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium
PubChem CID834959
Molecular FormulaC14H15N2OS+
Molecular Weight259.35 g/mol
Exact Mass259.09
IUPAC Name8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium
SMILESCOc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12
InChIInChI=1S/C14H15N2OS/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14/h5-7H,1-4H3/q+1
InChIKeyVJDGGBLMNLJRQK-UHFFFAOYSA-N
XLogP2.97
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.97
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 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium?
The IUPAC name of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium (CID 834959) is 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium.
What is the SMILES notation for 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium?
The canonical SMILES for 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium is COc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12.
What is the InChIKey of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium?
The InChIKey is VJDGGBLMNLJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2OS/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14/h5-7H,1-4H3/q+1.
What are the key properties of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium?
8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium has a molecular weight of 259.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium is sourced from PubChem (CID 834959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).