1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

C15H10N4O2S — CID 691122

IUPAC1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
SMILESO=[N+]([O-])c1cccc(C=Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C15H10N4O2S/c20-19(21)13-8-4-5-11(9-13)10-16-15-18-17-14(22-15)12-6-2-1-3-7-12/h1-10H
InChIKeyNYEFOUCGNKSNLQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.86
Rot. Bonds4

About 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine (PubChem CID 691122) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
PubChem CID691122
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
SMILESO=[N+]([O-])c1cccc(C=Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C15H10N4O2S/c20-19(21)13-8-4-5-11(9-13)10-16-15-18-17-14(22-15)12-6-2-1-3-7-12/h1-10H
InChIKeyNYEFOUCGNKSNLQ-UHFFFAOYSA-N
XLogP3.86
TPSA81.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The IUPAC name of 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine (CID 691122) is 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine is O=[N+]([O-])c1cccc(C=Nc2nnc(-c3ccccc3)s2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The InChIKey is NYEFOUCGNKSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c20-19(21)13-8-4-5-11(9-13)10-16-15-18-17-14(22-15)12-6-2-1-3-7-12/h1-10H.
What are the key properties of 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine has a molecular weight of 310.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine is sourced from PubChem (CID 691122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).