4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene

C204H298N14O3S7 — CID 157453295

About 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene

4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene (PubChem CID 157453295) has the molecular formula C204H298N14O3S7 and a molecular weight of 3219.19 g/mol. Its IUPAC name is 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene.

Molecular Properties

• Compound Name: 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene
• PubChem CID: 157453295
• Molecular Formula: C204H298N14O3S7
• Molecular Weight: 3219.19 g/mol
• Exact Mass: 3216.16
• IUPAC Name: 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C#CC)c2nsnc12.CC1=CC=C(c2ccc(C)cc2)C2OC(C)OC12.Cc1ccc(-c2ccc(C)c3nsnc23)cc1.Cc1ccc(-c2ccc(C)cn2)cc1.Cc1ccc(-c2ccc(C)nc2)cc1.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2ccn(C)n2)cc1.Cc1ccc(-c2cscc2C)cc1.Cc1ccc(-c2nc(C)cs2)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(C)c2nsnc12
• InChI: InChI=1S/C16H18O2.C14H12N2S.2C13H13N.C12H8N2S.C12H12O.2C12H12S.2C11H12N2.2C11H11NS.C8H8N2S.24C2H6/c1-10-4-7-13(8-5-10)14-9-6-11(2)15-16(14)18-12(3)17-15;1-9-3-6-11(7-4-9)12-8-5-10(2)13-14(12)16-17-15-13;1-10-3-6-12(7-4-10)13-8-5-11(2)14-9-13;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-3-5-9-7-8-10(6-4-2)12-11(9)13-15-14-12;2*1-9-3-6-11(7-4-9)12-8-5-10(2)13-12;1-9-3-5-11(6-4-9)12-8-13-7-10(12)2;1-9-3-5-10(6-4-9)11-7-8-13(2)12-11;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-9(2)7-13-11;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;1-5-3-4-6(2)8-7(5)9-11-10-8;24*1-2/h4-9,12,15-16H,1-3H3;3-8H,1-2H3;2*3-9H,1-2H3;7-8H,1-2H3;5*3-8H,1-2H3;2*3-7H,1-2H3;3-4H,1-2H3;24*1-2H3
• InChIKey: BTAYLJTVVGRFRD-UHFFFAOYSA-N
• XLogP: 66.91
• TPSA: 196.14 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3219.19
LogP ≤ 5	66.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

The IUPAC name of 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene (CID 157453295) is 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene.

What is the SMILES notation for 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

The canonical SMILES for 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C#CC)c2nsnc12.CC1=CC=C(c2ccc(C)cc2)C2OC(C)OC12.Cc1ccc(-c2ccc(C)c3nsnc23)cc1.Cc1ccc(-c2ccc(C)cn2)cc1.Cc1ccc(-c2ccc(C)nc2)cc1.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2ccn(C)n2)cc1.Cc1ccc(-c2cscc2C)cc1.Cc1ccc(-c2nc(C)cs2)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(C)c2nsnc12.

What is the InChIKey of 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

The InChIKey is BTAYLJTVVGRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C14H12N2S.2C13H13N.C12H8N2S.C12H12O.2C12H12S.2C11H12N2.2C11H11NS.C8H8N2S.24C2H6/c1-10-4-7-13(8-5-10)14-9-6-11(2)15-16(14)18-12(3)17-15;1-9-3-6-11(7-4-9)12-8-5-10(2)13-14(12)16-17-15-13;1-10-3-6-12(7-4-10)13-8-5-11(2)14-9-13;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-3-5-9-7-8-10(6-4-2)12-11(9)13-15-14-12;2*1-9-3-6-11(7-4-9)12-8-5-10(2)13-12;1-9-3-5-11(6-4-9)12-8-13-7-10(12)2;1-9-3-5-10(6-4-9)11-7-8-13(2)12-11;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-9(2)7-13-11;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;1-5-3-4-6(2)8-7(5)9-11-10-8;24*1-2/h4-9,12,15-16H,1-3H3;3-8H,1-2H3;2*3-9H,1-2H3;7-8H,1-2H3;5*3-8H,1-2H3;2*3-7H,1-2H3;3-4H,1-2H3;24*1-2H3.

What are the key properties of 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene has a molecular weight of 3219.19 g/mol, XLogP of 66.91, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(prop-1-ynyl)-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;2,4-dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole;ethane;7-methyl-4-(4-methylphenyl)-2,1,3-benzothiadiazole;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene is sourced from PubChem (CID 157453295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).