4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione

C14H13N2OS+ — CID 177128965

IUPAC4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
SMILESCc1ccccc1-n1c(=S)oc2ccc[n+](C)c21
InChIInChI=1S/C14H13N2OS/c1-10-6-3-4-7-11(10)16-13-12(17-14(16)18)8-5-9-15(13)2/h3-9H,1-2H3/q+1
InChIKeyXDUIVJXYCHVAEV-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.09
Rot. Bonds1

About 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione

4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione (PubChem CID 177128965) has the molecular formula C14H13N2OS+ and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
PubChem CID177128965
Molecular FormulaC14H13N2OS+
Molecular Weight257.34 g/mol
Exact Mass257.07
IUPAC Name4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
SMILESCc1ccccc1-n1c(=S)oc2ccc[n+](C)c21
InChIInChI=1S/C14H13N2OS/c1-10-6-3-4-7-11(10)16-13-12(17-14(16)18)8-5-9-15(13)2/h3-9H,1-2H3/q+1
InChIKeyXDUIVJXYCHVAEV-UHFFFAOYSA-N
XLogP3.09
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 123854128
4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione
CID 177128856
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554
1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964990
9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium
CID 147033622
2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
CID 174066846
1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964907
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
CID 171436488
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 176802320

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione?
The IUPAC name of 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione (CID 177128965) is 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione is Cc1ccccc1-n1c(=S)oc2ccc[n+](C)c21.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione?
The InChIKey is XDUIVJXYCHVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2OS/c1-10-6-3-4-7-11(10)16-13-12(17-14(16)18)8-5-9-15(13)2/h3-9H,1-2H3/q+1.
What are the key properties of 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione?
4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione has a molecular weight of 257.34 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione is sourced from PubChem (CID 177128965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).