1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)

C27H40N6S2 — CID 167706652

IUPAC1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)
SMILESCC1=CCC(C)=C1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1csc(C)n1.Cc1csc(C)n1
InChIInChI=1S/C7H10.2C5H8N2.2C5H7NS/c1-6-3-4-7(2)5-6;2*1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h3,5H,4H2,1-2H3;2*3H,1-2H3,(H,6,7);2*3H,1-2H3
InChIKeyZERSUCTWZXZCON-UHFFFAOYSA-N
MW512.79 g/mol
LogP7.86
Rot. Bonds

About 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)

1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) (PubChem CID 167706652) has the molecular formula C27H40N6S2 and a molecular weight of 512.79 g/mol. Its IUPAC name is 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole).

Molecular Properties

Compound Name1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)
PubChem CID167706652
Molecular FormulaC27H40N6S2
Molecular Weight512.79 g/mol
Exact Mass512.28
IUPAC Name1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)
SMILESCC1=CCC(C)=C1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1csc(C)n1.Cc1csc(C)n1
InChIInChI=1S/C7H10.2C5H8N2.2C5H7NS/c1-6-3-4-7(2)5-6;2*1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h3,5H,4H2,1-2H3;2*3H,1-2H3,(H,6,7);2*3H,1-2H3
InChIKeyZERSUCTWZXZCON-UHFFFAOYSA-N
XLogP7.86
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-propan-2-yl-1H-imidazole;bis(5-propan-2-yl-1H-imidazole);2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 157770273
1,2-Dimethylimidazole;methane;methylbenzene;5-methyl-1,3-thiazol-3-ium;1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3-trimethylimidazol-1-ium;1,3,4-trimethylimidazol-1-ium;yttrium
CID 160456482
2-tert-butyl-5-ethyl-1H-imidazole;4-tert-butyl-2H-imidazole;2-tert-butyl-5-methyl-1H-imidazole;4-tert-butyl-1,3-thiazole;2,5-ditert-butyl-1H-imidazole
CID 161872487
2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole
CID 161970151
2,5-dimethyl-1H-imidazole;2,5-dimethyl-1,3,4-thiadiazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole
CID 162299432
5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole
CID 165011401
N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 58621221

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)?
The IUPAC name of 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) (CID 167706652) is 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole).
What is the SMILES notation for 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)?
The canonical SMILES for 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) is CC1=CCC(C)=C1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1csc(C)n1.Cc1csc(C)n1.
What is the InChIKey of 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)?
The InChIKey is ZERSUCTWZXZCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.2C5H8N2.2C5H7NS/c1-6-3-4-7(2)5-6;2*1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h3,5H,4H2,1-2H3;2*3H,1-2H3,(H,6,7);2*3H,1-2H3.
What are the key properties of 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole)?
1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) has a molecular weight of 512.79 g/mol, XLogP of 7.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclopenta-1,3-diene;bis(2,5-dimethyl-1H-imidazole);bis(2,4-dimethyl-1,3-thiazole) is sourced from PubChem (CID 167706652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).