ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole

C54H103N13O2S3 — CID 159562803

IUPACethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1
InChIInChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3
InChIKeyMGVICOKSJVMHJR-UHFFFAOYSA-N
MW1062.71 g/mol
LogP18.13
Rot. Bonds

About ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole

ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole (PubChem CID 159562803) has the molecular formula C54H103N13O2S3 and a molecular weight of 1062.71 g/mol. Its IUPAC name is ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole.

Molecular Properties

Compound Nameethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
PubChem CID159562803
Molecular FormulaC54H103N13O2S3
Molecular Weight1062.71 g/mol
Exact Mass1061.75
IUPAC Nameethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1
InChIInChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3
InChIKeyMGVICOKSJVMHJR-UHFFFAOYSA-N
XLogP18.13
TPSA194.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.71
LogP ≤ 518.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The IUPAC name of ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole (CID 159562803) is ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole.
What is the SMILES notation for ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The canonical SMILES for ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1.
What is the InChIKey of ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The InChIKey is MGVICOKSJVMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3.
What are the key properties of ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole has a molecular weight of 1062.71 g/mol, XLogP of 18.13, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole is sourced from PubChem (CID 159562803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).