[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium

C17H16BrClFN2O2S+ — CID 177064261

IUPAC[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium
SMILESCc1cc(Br)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CS[OH2+]
InChIInChI=1S/C17H15BrClFN2O2S/c1-9-4-10(18)5-13(20)16(9)17-14(7-12(23)8-25-24)22-3-2-11(19)6-15(22)21-17/h2-6,12,23-24H,7-8H2,1H3/p+1
InChIKeyBKGVEZHAKNTOEW-UHFFFAOYSA-O
MW446.75 g/mol
LogP4.14
Rot. Bonds5

About [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium

[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium (PubChem CID 177064261) has the molecular formula C17H16BrClFN2O2S+ and a molecular weight of 446.75 g/mol. Its IUPAC name is [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium.

Molecular Properties

Compound Name[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium
PubChem CID177064261
Molecular FormulaC17H16BrClFN2O2S+
Molecular Weight446.75 g/mol
Exact Mass444.98
IUPAC Name[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium
SMILESCc1cc(Br)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CS[OH2+]
InChIInChI=1S/C17H15BrClFN2O2S/c1-9-4-10(18)5-13(20)16(9)17-14(7-12(23)8-25-24)22-3-2-11(19)6-15(22)21-17/h2-6,12,23-24H,7-8H2,1H3/p+1
InChIKeyBKGVEZHAKNTOEW-UHFFFAOYSA-O
XLogP4.14
TPSA60.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium?
The IUPAC name of [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium (CID 177064261) is [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium.
What is the SMILES notation for [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium?
The canonical SMILES for [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium is Cc1cc(Br)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CS[OH2+].
What is the InChIKey of [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium?
The InChIKey is BKGVEZHAKNTOEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15BrClFN2O2S/c1-9-4-10(18)5-13(20)16(9)17-14(7-12(23)8-25-24)22-3-2-11(19)6-15(22)21-17/h2-6,12,23-24H,7-8H2,1H3/p+1.
What are the key properties of [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium?
[3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium has a molecular weight of 446.75 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]sulfanyloxidanium is sourced from PubChem (CID 177064261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).