[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate

C16H17F3N2O5S — CID 122472906

IUPAC[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1cc2ccc(OC)cc2n(C)c1=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O5S/c1-4-7-27(23,24)26-20-14(16(17,18)19)12-8-10-5-6-11(25-3)9-13(10)21(2)15(12)22/h5-6,8-9H,4,7H2,1-3H3/b20-14+
InChIKeyMIUOELCAPBQSTJ-XSFVSMFZSA-N
MW406.38 g/mol
LogP2.57
Rot. Bonds6

About [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate

[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate (PubChem CID 122472906) has the molecular formula C16H17F3N2O5S and a molecular weight of 406.38 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate
PubChem CID122472906
Molecular FormulaC16H17F3N2O5S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Name[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1cc2ccc(OC)cc2n(C)c1=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O5S/c1-4-7-27(23,24)26-20-14(16(17,18)19)12-8-10-5-6-11(25-3)9-13(10)21(2)15(12)22/h5-6,8-9H,4,7H2,1-3H3/b20-14+
InChIKeyMIUOELCAPBQSTJ-XSFVSMFZSA-N
XLogP2.57
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate (CID 122472906) is [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(\c1cc2ccc(OC)cc2n(C)c1=O)C(F)(F)F.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate?
The InChIKey is MIUOELCAPBQSTJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H17F3N2O5S/c1-4-7-27(23,24)26-20-14(16(17,18)19)12-8-10-5-6-11(25-3)9-13(10)21(2)15(12)22/h5-6,8-9H,4,7H2,1-3H3/b20-14+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate?
[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate has a molecular weight of 406.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 122472906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).