2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione

C116H112N8O15S3 — CID 157074433

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione

2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 157074433) has the molecular formula C116H112N8O15S3 and a molecular weight of 1954.41 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 157074433
• Molecular Formula: C116H112N8O15S3
• Molecular Weight: 1954.41 g/mol
• Exact Mass: 1952.74
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CC2=Nc3ccccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3[nH]2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2ncc(C)s2)=C(C)C1=O
• InChI: InChI=1S/C18H18N2O2.C18H17NO2S.C18H17NO2.C17H15NO3.C17H15NO2S.C14H15NO2S.C14H15NO2/c1-10-11(2)18(22)13(12(3)17(10)21)8-9-16-19-14-6-4-5-7-15(14)20-16;1-10-11(2)18(21)13(12(3)17(10)20)8-9-16-19-14-6-4-5-7-15(14)22-16;1-10-11(2)18(21)15(12(3)17(10)20)9-14-8-13-6-4-5-7-16(13)19-14;2*1-9-10(2)17(20)12(11(3)16(9)19)8-15-18-13-6-4-5-7-14(13)21-15;1-7-6-15-12(18-7)5-11-10(4)13(16)8(2)9(3)14(11)17;1-8-9(2)14(17)12(10(3)13(8)16)7-11-5-4-6-15-11/h4-7H,8-9H2,1-3H3,(H,19,20);4-7H,8-9H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8H2,1-3H3;6H,5H2,1-4H3;4,6H,5,7H2,1-3H3
• InChIKey: ACUQCDMUJXSKCZ-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 357.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.41
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione (CID 157074433) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CC2=Nc3ccccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3[nH]2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(Cc2ncc(C)s2)=C(C)C1=O.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is ACUQCDMUJXSKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C18H17NO2S.C18H17NO2.C17H15NO3.C17H15NO2S.C14H15NO2S.C14H15NO2/c1-10-11(2)18(22)13(12(3)17(10)21)8-9-16-19-14-6-4-5-7-15(14)20-16;1-10-11(2)18(21)13(12(3)17(10)20)8-9-16-19-14-6-4-5-7-15(14)22-16;1-10-11(2)18(21)15(12(3)17(10)20)9-14-8-13-6-4-5-7-16(13)19-14;2*1-9-10(2)17(20)12(11(3)16(9)19)8-15-18-13-6-4-5-7-14(13)21-15;1-7-6-15-12(18-7)5-11-10(4)13(16)8(2)9(3)14(11)17;1-8-9(2)14(17)12(10(3)13(8)16)7-11-5-4-6-15-11/h4-7H,8-9H2,1-3H3,(H,19,20);4-7H,8-9H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8H2,1-3H3;6H,5H2,1-4H3;4,6H,5,7H2,1-3H3.

What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?

2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1954.41 g/mol, XLogP of 23.00, 16 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 157074433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).