N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid

C14H18N4O5S — CID 44565003

IUPACN-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIInChI=1S/C13H14N4O2.CH4O3S/c1-7-4-3-5-9(6-7)12-16-10(8(2)19-12)11(18)17-13(14)15;1-5(2,3)4/h3-6H,1-2H3,(H4,14,15,17,18);1H3,(H,2,3,4)
InChIKeyMOZUNJRSTIULKU-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.88
Rot. Bonds2

About N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid (PubChem CID 44565003) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid
PubChem CID44565003
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC NameN-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIInChI=1S/C13H14N4O2.CH4O3S/c1-7-4-3-5-9(6-7)12-16-10(8(2)19-12)11(18)17-13(14)15;1-5(2,3)4/h3-6H,1-2H3,(H4,14,15,17,18);1H3,(H,2,3,4)
InChIKeyMOZUNJRSTIULKU-UHFFFAOYSA-N
XLogP0.88
TPSA161.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid (CID 44565003) is N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1.
What is the InChIKey of N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The InChIKey is MOZUNJRSTIULKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.CH4O3S/c1-7-4-3-5-9(6-7)12-16-10(8(2)19-12)11(18)17-13(14)15;1-5(2,3)4/h3-6H,1-2H3,(H4,14,15,17,18);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid has a molecular weight of 354.39 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 44565003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).