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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione

C116H114F3N7O15S3 — CID 158905998

About 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 158905998) has the molecular formula C116H114F3N7O15S3 and a molecular weight of 1999.42 g/mol. Its IUPAC name is 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 158905998
• Molecular Formula: C116H114F3N7O15S3
• Molecular Weight: 1999.42 g/mol
• Exact Mass: 1997.75
• IUPAC Name: 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]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(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C(F)(F)F)ccc3s2)=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/C20H18F3NO2S.C18H17NO2.C17H15NO3.C17H15NO2S.C16H19NO2.C14H15NO2S.C14H15NO2/c1-10-11(2)19(26)14(12(3)18(10)25)5-4-6-17-24-15-9-13(20(21,22)23)7-8-16(15)27-17;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;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13;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/h7-9H,4-6H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8H2,1-3H3;5,9H,4,6-8H2,1-3H3;6H,5H2,1-4H3;4,6H,5,7H2,1-3H3
• InChIKey: JGAZPEGIYGXSKC-UHFFFAOYSA-N
• XLogP: 24.43
• TPSA: 340.76 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.42
LogP ≤ 5	24.43
H-Bond Donors ≤ 5	0
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-(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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione (CID 158905998) is 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]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(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C(F)(F)F)ccc3s2)=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-(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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is JGAZPEGIYGXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S.C18H17NO2.C17H15NO3.C17H15NO2S.C16H19NO2.C14H15NO2S.C14H15NO2/c1-10-11(2)19(26)14(12(3)18(10)25)5-4-6-17-24-15-9-13(20(21,22)23)7-8-16(15)27-17;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;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13;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/h7-9H,4-6H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8H2,1-3H3;5,9H,4,6-8H2,1-3H3;6H,5H2,1-4H3;4,6H,5,7H2,1-3H3.

What are the key properties of 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1999.42 g/mol, XLogP of 24.43, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158905998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).