bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole

C178H249N13O14S3 — CID 159509893

About bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole

bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole (PubChem CID 159509893) has the molecular formula C178H249N13O14S3 and a molecular weight of 2891.23 g/mol. Its IUPAC name is bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole.

Molecular Properties

• Compound Name: bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole
• PubChem CID: 159509893
• Molecular Formula: C178H249N13O14S3
• Molecular Weight: 2891.23 g/mol
• Exact Mass: 2888.83
• IUPAC Name: bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C#CC)c2c1OC(C)O2.CC#Cc1ccc(C#CC)c2oc(C)nc12.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(C)c2c1OC(C)O2.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2ncccc12.Cc1ccc(C)nn1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1coc(C)n1.Cc1csc(C)n1.Cc1nnn(C)c1C
• InChI: InChI=1S/C14H11NO.C14H12O2.2C12H11NO.2C12H12O2.C11H11N.2C10H12O2.2C9H9NS.C6H8N2.C5H9N3.C5H7NO.C5H7NS.16C2H6/c2*1-4-6-11-8-9-12(7-5-2)14-13(11)15-10(3)16-14;1-4-5-10-7-6-8(2)12-11(10)13-9(3)14-12;3*1-4-5-10-7-6-8(2)11-12(10)14-9(3)13-11;1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-6-4-5-7(2)10-9(6)11-8(3)12-10;1-7-3-4-8(2)10-9(7)11-5-6-12-10;2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-5-3-4-6(2)8-7-5;1-4-5(2)8(3)7-6-4;2*1-4-3-7-5(2)6-4;16*1-2/h8-9H,1-3H3;8-10H,1-3H3;2*6-7H,1-3H3;2*6-7,9H,1-3H3;3-7H,1-2H3;4-5,8H,1-3H3;3-4H,5-6H2,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;1-3H3;2*3H,1-2H3;16*1-2H3
• InChIKey: MALREASIVPZXHZ-UHFFFAOYSA-N
• XLogP: 50.19
• TPSA: 304.47 Ų
• H-Bond Acceptors: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2891.23
LogP ≤ 5	50.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole?

The IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole (CID 159509893) is bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole.

What is the SMILES notation for bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole?

The canonical SMILES for bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C#CC)c2c1OC(C)O2.CC#Cc1ccc(C#CC)c2oc(C)nc12.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(C)c2c1OC(C)O2.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2ncccc12.Cc1ccc(C)nn1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1coc(C)n1.Cc1csc(C)n1.Cc1nnn(C)c1C.

What is the InChIKey of bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole?

The InChIKey is MALREASIVPZXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO.C14H12O2.2C12H11NO.2C12H12O2.C11H11N.2C10H12O2.2C9H9NS.C6H8N2.C5H9N3.C5H7NO.C5H7NS.16C2H6/c2*1-4-6-11-8-9-12(7-5-2)14-13(11)15-10(3)16-14;1-4-5-10-7-6-8(2)12-11(10)13-9(3)14-12;3*1-4-5-10-7-6-8(2)11-12(10)14-9(3)13-11;1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-6-4-5-7(2)10-9(6)11-8(3)12-10;1-7-3-4-8(2)10-9(7)11-5-6-12-10;2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-5-3-4-6(2)8-7-5;1-4-5(2)8(3)7-6-4;2*1-4-3-7-5(2)6-4;16*1-2/h8-9H,1-3H3;8-10H,1-3H3;2*6-7H,1-3H3;2*6-7,9H,1-3H3;3-7H,1-2H3;4-5,8H,1-3H3;3-4H,5-6H2,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;1-3H3;2*3H,1-2H3;16*1-2H3.

What are the key properties of bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole?

bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole has a molecular weight of 2891.23 g/mol, XLogP of 50.19, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,4-dimethyl-1,3-oxazole;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;3,6-dimethylpyridazine;5,8-dimethylquinoline;2,4-dimethyl-1,3-thiazole;ethane;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzodioxole;2-methyl-4,7-bis(prop-1-ynyl)-1,3-benzoxazole;2,4,7-trimethyl-1,3-benzodioxole;1,4,5-trimethyltriazole is sourced from PubChem (CID 159509893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).