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

C23H21ClFN3OS — CID 24789823

IUPAC4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C.[Cl-]
InChIInChI=1S/C23H21FN3OS.ClH/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);1H/q+1;/p-1
InChIKeyUGPORETXHFPTHO-UHFFFAOYSA-M
MW441.96 g/mol
LogP2.60
Rot. Bonds5

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

4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789823) has the molecular formula C23H21ClFN3OS and a molecular weight of 441.96 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 chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789823
Molecular FormulaC23H21ClFN3OS
Molecular Weight441.96 g/mol
Exact Mass441.11
IUPAC Name4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C.[Cl-]
InChIInChI=1S/C23H21FN3OS.ClH/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);1H/q+1;/p-1
InChIKeyUGPORETXHFPTHO-UHFFFAOYSA-M
XLogP2.60
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.60
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 chloride?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789823) is 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
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 chloride?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C.[Cl-].
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is UGPORETXHFPTHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN3OS.ClH/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);1H/q+1;/p-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 chloride?
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 441.96 g/mol, XLogP of 2.60, 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 chloride is sourced from PubChem (CID 24789823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).