5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline

C15H16N2OS — CID 3057679

IUPAC5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline
SMILESCCCCOc1nc2sc(C)nc2c2ccccc12
InChIInChI=1S/C15H16N2OS/c1-3-4-9-18-14-12-8-6-5-7-11(12)13-15(17-14)19-10(2)16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyZNSYXEKTZMCOEU-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.33
Rot. Bonds4

About 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline

5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline (PubChem CID 3057679) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline
PubChem CID3057679
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline
SMILESCCCCOc1nc2sc(C)nc2c2ccccc12
InChIInChI=1S/C15H16N2OS/c1-3-4-9-18-14-12-8-6-5-7-11(12)13-15(17-14)19-10(2)16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyZNSYXEKTZMCOEU-UHFFFAOYSA-N
XLogP4.33
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline?
The IUPAC name of 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline (CID 3057679) is 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline.
What is the SMILES notation for 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline?
The canonical SMILES for 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline is CCCCOc1nc2sc(C)nc2c2ccccc12.
What is the InChIKey of 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline?
The InChIKey is ZNSYXEKTZMCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-4-9-18-14-12-8-6-5-7-11(12)13-15(17-14)19-10(2)16-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline?
5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline has a molecular weight of 272.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-methyl-[1,3]thiazolo[5,4-c]isoquinoline is sourced from PubChem (CID 3057679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).