2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C57H57FN4O7S — CID 144710562

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 144710562) has the molecular formula C57H57FN4O7S and a molecular weight of 961.17 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 144710562
• Molecular Formula: C57H57FN4O7S
• Molecular Weight: 961.17 g/mol
• Exact Mass: 960.39
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCc2nc3ccc(F)cc3[nH]2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3s2)=C(C)C1=O
• InChI: InChI=1S/C19H19FN2O2.C19H19NO3.C19H19NO2S/c1-10-11(2)19(24)14(12(3)18(10)23)5-4-6-17-21-15-8-7-13(20)9-16(15)22-17;2*1-11-12(2)19(22)14(13(3)18(11)21)7-6-10-17-20-15-8-4-5-9-16(15)23-17/h7-9H,4-6H2,1-3H3,(H,21,22);2*4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: CRWDLWALAVFDMJ-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 170.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.17
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 144710562) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCc2nc3ccc(F)cc3[nH]2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3s2)=C(C)C1=O.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is CRWDLWALAVFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2.C19H19NO3.C19H19NO2S/c1-10-11(2)19(24)14(12(3)18(10)23)5-4-6-17-21-15-8-7-13(20)9-16(15)22-17;2*1-11-12(2)19(22)14(13(3)18(11)21)7-6-10-17-20-15-8-4-5-9-16(15)23-17/h7-9H,4-6H2,1-3H3,(H,21,22);2*4-5,8-9H,6-7,10H2,1-3H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 961.17 g/mol, XLogP of 12.21, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144710562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).