8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium

C15H17N2S+ — CID 59072235

IUPAC8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium
SMILESC[n+]1cc(C(C)(C)C)cc2c3ncsc3ccc21
InChIInChI=1S/C15H17N2S/c1-15(2,3)10-7-11-12(17(4)8-10)5-6-13-14(11)16-9-18-13/h5-9H,1-4H3/q+1
InChIKeyKDVVOHAZSUYIMV-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.57
Rot. Bonds

About 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium

8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium (PubChem CID 59072235) has the molecular formula C15H17N2S+ and a molecular weight of 257.38 g/mol. Its IUPAC name is 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium.

Molecular Properties

Compound Name8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium
PubChem CID59072235
Molecular FormulaC15H17N2S+
Molecular Weight257.38 g/mol
Exact Mass257.11
IUPAC Name8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium
SMILESC[n+]1cc(C(C)(C)C)cc2c3ncsc3ccc21
InChIInChI=1S/C15H17N2S/c1-15(2,3)10-7-11-12(17(4)8-10)5-6-13-14(11)16-9-18-13/h5-9H,1-4H3/q+1
InChIKeyKDVVOHAZSUYIMV-UHFFFAOYSA-N
XLogP3.57
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium?
The IUPAC name of 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium (CID 59072235) is 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium.
What is the SMILES notation for 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium?
The canonical SMILES for 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium is C[n+]1cc(C(C)(C)C)cc2c3ncsc3ccc21.
What is the InChIKey of 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium?
The InChIKey is KDVVOHAZSUYIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2S/c1-15(2,3)10-7-11-12(17(4)8-10)5-6-13-14(11)16-9-18-13/h5-9H,1-4H3/q+1.
What are the key properties of 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium?
8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium has a molecular weight of 257.38 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-methyl-[1,3]thiazolo[4,5-f]quinolin-6-ium is sourced from PubChem (CID 59072235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).