2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine

C20H15N5O2S — CID 51038949

IUPAC2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine
SMILESO=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15/h1-13H,14H2/b22-20+
InChIKeyPBUOYZKUYSHIJZ-LSDHQDQOSA-N
MW389.44 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine

2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine (PubChem CID 51038949) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine
PubChem CID51038949
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine
SMILESO=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15/h1-13H,14H2/b22-20+
InChIKeyPBUOYZKUYSHIJZ-LSDHQDQOSA-N
XLogP4.00
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', '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 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine?
The IUPAC name of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine (CID 51038949) is 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine?
The canonical SMILES for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine is O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine?
The InChIKey is PBUOYZKUYSHIJZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H15N5O2S/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15/h1-13H,14H2/b22-20+.
What are the key properties of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine?
2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine has a molecular weight of 389.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 51038949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).