4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene

C180H257N9O9S6 — CID 159658215

About 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene

4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene (PubChem CID 159658215) has the molecular formula C180H257N9O9S6 and a molecular weight of 2883.49 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene
• PubChem CID: 159658215
• Molecular Formula: C180H257N9O9S6
• Molecular Weight: 2883.49 g/mol
• Exact Mass: 2880.83
• IUPAC Name: 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2cscc2C)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2nsnc12.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1
• InChI: InChI=1S/2C12H11NO.2C12H12O2.C12H12O.2C12H12S.C11H12N2.C11H11NS.C10H12O2.2C9H9NS.C8H8N2S.19C2H6/c1-4-5-10-7-6-8(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;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;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;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)9-11-10-8;19*1-2/h2*6-7H,1-3H3;2*6-7,9H,1-3H3;4*3-8H,1-2H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;19*1-2H3
• InChIKey: MSLIFUXGUDIHNR-UHFFFAOYSA-N
• XLogP: 57.85
• TPSA: 202.85 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2883.49
LogP ≤ 5	57.85
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-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene (CID 159658215) is 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2cscc2C)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2nsnc12.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.

What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

The InChIKey is MSLIFUXGUDIHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11NO.2C12H12O2.C12H12O.2C12H12S.C11H12N2.C11H11NS.C10H12O2.2C9H9NS.C8H8N2S.19C2H6/c1-4-5-10-7-6-8(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;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;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;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)9-11-10-8;19*1-2/h2*6-7H,1-3H3;2*6-7,9H,1-3H3;4*3-8H,1-2H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;19*1-2H3.

What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene?

4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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 2883.49 g/mol, XLogP of 57.85, 5 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;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;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;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 159658215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).