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

C15H15N2OS+ — CID 174213138

IUPAC1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione
SMILESCc1ccccc1-c1c2oc(=S)n(C)c2cc[n+]1C
InChIInChI=1S/C15H15N2OS/c1-10-6-4-5-7-11(10)13-14-12(8-9-16(13)2)17(3)15(19)18-14/h4-9H,1-3H3/q+1
InChIKeyMOALNCIJXXGQGD-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.30
Rot. Bonds1

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

1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione (PubChem CID 174213138) has the molecular formula C15H15N2OS+ and a molecular weight of 271.37 g/mol. Its IUPAC name is 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione.

Molecular Properties

Compound Name1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione
PubChem CID174213138
Molecular FormulaC15H15N2OS+
Molecular Weight271.37 g/mol
Exact Mass271.09
IUPAC Name1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione
SMILESCc1ccccc1-c1c2oc(=S)n(C)c2cc[n+]1C
InChIInChI=1S/C15H15N2OS/c1-10-6-4-5-7-11(10)13-14-12(8-9-16(13)2)17(3)15(19)18-14/h4-9H,1-3H3/q+1
InChIKeyMOALNCIJXXGQGD-UHFFFAOYSA-N
XLogP3.30
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.30
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

2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 140871342
5-methyl-4-(2-methylphenyl)-1-phenylpyrrolo[3,2-c]pyridin-5-ium
CID 169055592
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161077986
5-methyl-4-(2-methylphenyl)-2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridin-5-ium
CID 123455228
2-methyl-1-(2-methylphenyl)-5H-indeno[1,2-c]pyridin-2-ium
CID 59583170
4-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171459284
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889698
6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
CID 140944399
5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 140871484
3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881406

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione?
The IUPAC name of 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione (CID 174213138) is 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione.
What is the SMILES notation for 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione?
The canonical SMILES for 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione is Cc1ccccc1-c1c2oc(=S)n(C)c2cc[n+]1C.
What is the InChIKey of 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione?
The InChIKey is MOALNCIJXXGQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2OS/c1-10-6-4-5-7-11(10)13-14-12(8-9-16(13)2)17(3)15(19)18-14/h4-9H,1-3H3/q+1.
What are the key properties of 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione?
1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione has a molecular weight of 271.37 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione is sourced from PubChem (CID 174213138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).