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

C14H16ClN2O5S+ — CID 126958846

IUPAC8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid
SMILESCOc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C14H15N2OS.ClHO4/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;
InChIKeyGWNISFXSEGMJBB-UHFFFAOYSA-N
MW359.81 g/mol
LogP-1.16
Rot. Bonds1

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

8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid (PubChem CID 126958846) has the molecular formula C14H16ClN2O5S+ and a molecular weight of 359.81 g/mol. Its IUPAC name is 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid.

Molecular Properties

Compound Name8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid
PubChem CID126958846
Molecular FormulaC14H16ClN2O5S+
Molecular Weight359.81 g/mol
Exact Mass359.05
IUPAC Name8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid
SMILESCOc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C14H15N2OS.ClHO4/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;
InChIKeyGWNISFXSEGMJBB-UHFFFAOYSA-N
XLogP-1.16
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;perchloric acid?
The IUPAC name of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid (CID 126958846) is 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid.
What is the SMILES notation for 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid?
The canonical SMILES for 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid is COc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid?
The InChIKey is GWNISFXSEGMJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2OS.ClHO4/c1-8-9(2)15-14-16(10(8)3)12-6-5-11(17-4)7-13(12)18-14;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;.
What are the key properties of 8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid?
8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid has a molecular weight of 359.81 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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;perchloric acid is sourced from PubChem (CID 126958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).