N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine

C15H14N6O2S — CID 163203789

IUPACN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(C=Nc2nnc(Cn3c([N+](=O)[O-])cnc3C)s2)cc1
InChIInChI=1S/C15H14N6O2S/c1-10-3-5-12(6-4-10)7-17-15-19-18-13(24-15)9-20-11(2)16-8-14(20)21(22)23/h3-8H,9H2,1-2H3
InChIKeyQTBRVOUPBLSQBT-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.06
Rot. Bonds5

About N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine

N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine (PubChem CID 163203789) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine
PubChem CID163203789
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC NameN-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(C=Nc2nnc(Cn3c([N+](=O)[O-])cnc3C)s2)cc1
InChIInChI=1S/C15H14N6O2S/c1-10-3-5-12(6-4-10)7-17-15-19-18-13(24-15)9-20-11(2)16-8-14(20)21(22)23/h3-8H,9H2,1-2H3
InChIKeyQTBRVOUPBLSQBT-UHFFFAOYSA-N
XLogP3.06
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine?
The IUPAC name of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine (CID 163203789) is N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine.
What is the SMILES notation for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine?
The canonical SMILES for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine is Cc1ccc(C=Nc2nnc(Cn3c([N+](=O)[O-])cnc3C)s2)cc1.
What is the InChIKey of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine?
The InChIKey is QTBRVOUPBLSQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-10-3-5-12(6-4-10)7-17-15-19-18-13(24-15)9-20-11(2)16-8-14(20)21(22)23/h3-8H,9H2,1-2H3.
What are the key properties of N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine?
N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine has a molecular weight of 342.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)methanimine is sourced from PubChem (CID 163203789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).