2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium

C49H64N12O6S5+2 — CID 158190521

IUPAC2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1ccoc1.C[n+]1ccsc1.Cc1ccno1.Cc1ccno1.Cc1ccns1.Cc1cncs1.Cc1cocn1.Cc1cocn1.Cc1cscn1.Cc1ncco1.Cc1nccs1.Cn1cccc1
InChIInChI=1S/C5H7N.2C4H5NO.C4H6NO.3C4H5NO.2C4H5NS.C4H6NS.2C4H5NS/c1-6-4-2-3-5-6;2*1-4-2-6-3-5-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;2*1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h2-5H,1H3;2*2-3H,1H3;2-4H,1H3;5*2-3H,1H3;2-4H,1H3;2*2-3H,1H3/q;;;+1;;;;;;+1;;
InChIKeyYRBMWXNBIIOAHE-UHFFFAOYSA-N
MW1077.46 g/mol
LogP12.42
Rot. Bonds

About 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium

2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium (PubChem CID 158190521) has the molecular formula C49H64N12O6S5+2 and a molecular weight of 1077.46 g/mol. Its IUPAC name is 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium
PubChem CID158190521
Molecular FormulaC49H64N12O6S5+2
Molecular Weight1077.46 g/mol
Exact Mass1076.37
IUPAC Name2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1ccoc1.C[n+]1ccsc1.Cc1ccno1.Cc1ccno1.Cc1ccns1.Cc1cncs1.Cc1cocn1.Cc1cocn1.Cc1cscn1.Cc1ncco1.Cc1nccs1.Cn1cccc1
InChIInChI=1S/C5H7N.2C4H5NO.C4H6NO.3C4H5NO.2C4H5NS.C4H6NS.2C4H5NS/c1-6-4-2-3-5-6;2*1-4-2-6-3-5-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;2*1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h2-5H,1H3;2*2-3H,1H3;2-4H,1H3;5*2-3H,1H3;2-4H,1H3;2*2-3H,1H3/q;;;+1;;;;;;+1;;
InChIKeyYRBMWXNBIIOAHE-UHFFFAOYSA-N
XLogP12.42
TPSA207.54 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.46
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium?
The IUPAC name of 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium (CID 158190521) is 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium is C[n+]1ccoc1.C[n+]1ccsc1.Cc1ccno1.Cc1ccno1.Cc1ccns1.Cc1cncs1.Cc1cocn1.Cc1cocn1.Cc1cscn1.Cc1ncco1.Cc1nccs1.Cn1cccc1.
What is the InChIKey of 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium?
The InChIKey is YRBMWXNBIIOAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.2C4H5NO.C4H6NO.3C4H5NO.2C4H5NS.C4H6NS.2C4H5NS/c1-6-4-2-3-5-6;2*1-4-2-6-3-5-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;2*1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-5-2-3-6-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h2-5H,1H3;2*2-3H,1H3;2-4H,1H3;5*2-3H,1H3;2-4H,1H3;2*2-3H,1H3/q;;;+1;;;;;;+1;;.
What are the key properties of 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium?
2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium has a molecular weight of 1077.46 g/mol, XLogP of 12.42, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-oxazole;bis(4-methyl-1,3-oxazole);bis(5-methyl-1,2-oxazole);3-methyl-1,3-oxazol-3-ium;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 158190521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).