6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

C48H36N6O4S2 — CID 160697934

IUPAC6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4oc(C)nc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1
InChIInChI=1S/2C16H12N2O2.C16H12N2S2/c1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14/h3*3-8H,1-2H3
InChIKeyRQFUKZNUXOHXEH-UHFFFAOYSA-N
MW824.99 g/mol
LogP13.70
Rot. Bonds3

About 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (PubChem CID 160697934) has the molecular formula C48H36N6O4S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
PubChem CID160697934
Molecular FormulaC48H36N6O4S2
Molecular Weight824.99 g/mol
Exact Mass824.22
IUPAC Name6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4oc(C)nc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1
InChIInChI=1S/2C16H12N2O2.C16H12N2S2/c1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14/h3*3-8H,1-2H3
InChIKeyRQFUKZNUXOHXEH-UHFFFAOYSA-N
XLogP13.70
TPSA129.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The IUPAC name of 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (CID 160697934) is 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The canonical SMILES for 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4oc(C)nc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The InChIKey is RQFUKZNUXOHXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2O2.C16H12N2S2/c1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14/h3*3-8H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole has a molecular weight of 824.99 g/mol, XLogP of 13.70, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is sourced from PubChem (CID 160697934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).