ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline

C13H14N2O3S2 — CID 3066130

IUPACethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline
SMILESCCS(=O)(=O)O.Cc1nc2cnc3ccccc3c2s1
InChIInChI=1S/C11H8N2S.C2H6O3S/c1-7-13-10-6-12-9-5-3-2-4-8(9)11(10)14-7;1-2-6(3,4)5/h2-6H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyJVTRMESQUCRBCI-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds1

About ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline

ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline (PubChem CID 3066130) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline.

Molecular Properties

Compound Nameethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline
PubChem CID3066130
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Nameethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline
SMILESCCS(=O)(=O)O.Cc1nc2cnc3ccccc3c2s1
InChIInChI=1S/C11H8N2S.C2H6O3S/c1-7-13-10-6-12-9-5-3-2-4-8(9)11(10)14-7;1-2-6(3,4)5/h2-6H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyJVTRMESQUCRBCI-UHFFFAOYSA-N
XLogP3.05
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline?
The IUPAC name of ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline (CID 3066130) is ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline.
What is the SMILES notation for ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline?
The canonical SMILES for ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline is CCS(=O)(=O)O.Cc1nc2cnc3ccccc3c2s1.
What is the InChIKey of ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline?
The InChIKey is JVTRMESQUCRBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S.C2H6O3S/c1-7-13-10-6-12-9-5-3-2-4-8(9)11(10)14-7;1-2-6(3,4)5/h2-6H,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline?
ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline has a molecular weight of 310.40 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-methyl-[1,3]thiazolo[4,5-c]quinoline is sourced from PubChem (CID 3066130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).