4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

C23H21FN3OS+ — CID 24789824

IUPAC4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C23H21FN3OS/c1-15-16(2)21(28-3)14-13-20(15)22-27(19-11-9-17(24)10-12-19)26-23(29-22)25-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,25,26)/q+1
InChIKeyQEVUSVUQEIZPJM-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.59
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789824) has the molecular formula C23H21FN3OS+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789824
Molecular FormulaC23H21FN3OS+
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C23H21FN3OS/c1-15-16(2)21(28-3)14-13-20(15)22-27(19-11-9-17(24)10-12-19)26-23(29-22)25-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,25,26)/q+1
InChIKeyQEVUSVUQEIZPJM-UHFFFAOYSA-N
XLogP5.59
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (CID 24789824) is 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is QEVUSVUQEIZPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN3OS/c1-15-16(2)21(28-3)14-13-20(15)22-27(19-11-9-17(24)10-12-19)26-23(29-22)25-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,25,26)/q+1.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 406.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).