2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

C153H166N8O20S2 — CID 157172127

About 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 157172127) has the molecular formula C153H166N8O20S2 and a molecular weight of 2501.18 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 157172127
• Molecular Formula: C153H166N8O20S2
• Molecular Weight: 2501.18 g/mol
• Exact Mass: 2499.17
• IUPAC Name: 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCC2=Nc3cc(C)ccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2ncc(C)s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2ncco2)=C(C)C1=O
• InChI: InChI=1S/2C21H23NO2.3C20H21NO3.C20H21NO2S.C16H19NO2S.C15H17NO3/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-12-8-9-16-11-17(22-19(16)10-12)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;2*1-11-8-9-16-17(10-11)24-18(21-16)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-9-8-17-14(20-9)7-5-6-13-12(4)15(18)10(2)11(3)16(13)19;1-9-10(2)15(18)12(11(3)14(9)17)5-4-6-13-16-7-8-19-13/h5,7,10H,6,8-9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;4*8-10H,5-7H2,1-4H3;8H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3
• InChIKey: ANPAXXZRFMTKKC-UHFFFAOYSA-N
• XLogP: 33.10
• TPSA: 427.74 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2501.18
LogP ≤ 5	33.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 157172127) is 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC2=Nc3cc(C)ccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2ncc(C)s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2ncco2)=C(C)C1=O.

What is the InChIKey of 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is ANPAXXZRFMTKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23NO2.3C20H21NO3.C20H21NO2S.C16H19NO2S.C15H17NO3/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-12-8-9-16-11-17(22-19(16)10-12)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;2*1-11-8-9-16-17(10-11)24-18(21-16)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-9-8-17-14(20-9)7-5-6-13-12(4)15(18)10(2)11(3)16(13)19;1-9-10(2)15(18)12(11(3)14(9)17)5-4-6-13-16-7-8-19-13/h5,7,10H,6,8-9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;4*8-10H,5-7H2,1-4H3;8H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3.

What are the key properties of 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 2501.18 g/mol, XLogP of 33.10, 32 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;bis(2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione);2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-thiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1,3-oxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 157172127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).