2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine

C17H13N2S+ — CID 4576978

IUPAC2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
SMILESNc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12
InChIInChI=1S/C17H13N2S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17/h1-11H,18H2/q+1
InChIKeyXOCQDQCWMNJEEP-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.89
Rot. Bonds1

About 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine

2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine (PubChem CID 4576978) has the molecular formula C17H13N2S+ and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine.

Molecular Properties

Compound Name2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
PubChem CID4576978
Molecular FormulaC17H13N2S+
Molecular Weight277.37 g/mol
Exact Mass277.08
IUPAC Name2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
SMILESNc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12
InChIInChI=1S/C17H13N2S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17/h1-11H,18H2/q+1
InChIKeyXOCQDQCWMNJEEP-UHFFFAOYSA-N
XLogP3.89
TPSA30.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The IUPAC name of 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine (CID 4576978) is 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine.
What is the SMILES notation for 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The canonical SMILES for 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine is Nc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.
What is the InChIKey of 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The InChIKey is XOCQDQCWMNJEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17/h1-11H,18H2/q+1.
What are the key properties of 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine has a molecular weight of 277.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine is sourced from PubChem (CID 4576978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).