2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium

C19H16N2O2S — CID 67393090

IUPAC2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
SMILESCCc1nc2c[n+]([O-])c3cc(OCc4ccccc4)ccc3c2s1
InChIInChI=1S/C19H16N2O2S/c1-2-18-20-16-11-21(22)17-10-14(8-9-15(17)19(16)24-18)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyAOKKHNQKXUYEPL-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.22
Rot. Bonds4

About 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium

2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium (PubChem CID 67393090) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium.

Molecular Properties

Compound Name2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
PubChem CID67393090
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
SMILESCCc1nc2c[n+]([O-])c3cc(OCc4ccccc4)ccc3c2s1
InChIInChI=1S/C19H16N2O2S/c1-2-18-20-16-11-21(22)17-10-14(8-9-15(17)19(16)24-18)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyAOKKHNQKXUYEPL-UHFFFAOYSA-N
XLogP4.22
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium?
The IUPAC name of 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium (CID 67393090) is 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium.
What is the SMILES notation for 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium?
The canonical SMILES for 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium is CCc1nc2c[n+]([O-])c3cc(OCc4ccccc4)ccc3c2s1.
What is the InChIKey of 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium?
The InChIKey is AOKKHNQKXUYEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-2-18-20-16-11-21(22)17-10-14(8-9-15(17)19(16)24-18)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium?
2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium has a molecular weight of 336.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium is sourced from PubChem (CID 67393090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).