1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium

C11H8ClF2N2S+ — CID 10086627

IUPAC1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
SMILESCN1Cc2csc(Cl)[n+]2-c2ccc(F)c(F)c21
InChIInChI=1S/C11H8ClF2N2S/c1-15-4-6-5-17-11(12)16(6)8-3-2-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3/q+1
InChIKeyIEZZITAPCWNPND-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.91
Rot. Bonds

About 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium

1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium (PubChem CID 10086627) has the molecular formula C11H8ClF2N2S+ and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium.

Molecular Properties

Compound Name1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
PubChem CID10086627
Molecular FormulaC11H8ClF2N2S+
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
SMILESCN1Cc2csc(Cl)[n+]2-c2ccc(F)c(F)c21
InChIInChI=1S/C11H8ClF2N2S/c1-15-4-6-5-17-11(12)16(6)8-3-2-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3/q+1
InChIKeyIEZZITAPCWNPND-UHFFFAOYSA-N
XLogP2.91
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The IUPAC name of 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium (CID 10086627) is 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium.
What is the SMILES notation for 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The canonical SMILES for 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium is CN1Cc2csc(Cl)[n+]2-c2ccc(F)c(F)c21.
What is the InChIKey of 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The InChIKey is IEZZITAPCWNPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N2S/c1-15-4-6-5-17-11(12)16(6)8-3-2-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3/q+1.
What are the key properties of 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium has a molecular weight of 273.72 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-difluoro-5-methyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium is sourced from PubChem (CID 10086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).