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

C23H21ClFN3O2S — CID 24789817

IUPAC5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)ccc1OC.[Cl-]
InChIInChI=1S/C23H21FN3O2S.ClH/c1-3-29-21-15-16(9-14-20(21)28-2)22-27(19-12-10-17(24)11-13-19)26-23(30-22)25-18-7-5-4-6-8-18;/h4-15H,3H2,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeyHNSZNUQZNMEWSQ-UHFFFAOYSA-M
MW457.96 g/mol
LogP2.38
Rot. Bonds7

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

5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789817) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789817
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC Name5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)ccc1OC.[Cl-]
InChIInChI=1S/C23H21FN3O2S.ClH/c1-3-29-21-15-16(9-14-20(21)28-2)22-27(19-12-10-17(24)11-13-19)26-23(30-22)25-18-7-5-4-6-8-18;/h4-15H,3H2,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeyHNSZNUQZNMEWSQ-UHFFFAOYSA-M
XLogP2.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789817) is 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCOc1cc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)ccc1OC.[Cl-].
What is the InChIKey of 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is HNSZNUQZNMEWSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN3O2S.ClH/c1-3-29-21-15-16(9-14-20(21)28-2)22-27(19-12-10-17(24)11-13-19)26-23(30-22)25-18-7-5-4-6-8-18;/h4-15H,3H2,1-2H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 457.96 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).