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

C23H21ClFN3O3S — CID 24789831

IUPAC4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(OC)c1OC.[Cl-]
InChIInChI=1S/C23H21FN3O3S.ClH/c1-28-19-14-13-18(20(29-2)21(19)30-3)22-27(17-11-9-15(24)10-12-17)26-23(31-22)25-16-7-5-4-6-8-16;/h4-14H,1-3H3,(H,25,26);1H/q+1;/p-1
InChIKeyJEYMMPIWDXYWIL-UHFFFAOYSA-M
MW473.96 g/mol
LogP2.00
Rot. Bonds7

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

4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789831) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789831
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC Name4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(OC)c1OC.[Cl-]
InChIInChI=1S/C23H21FN3O3S.ClH/c1-28-19-14-13-18(20(29-2)21(19)30-3)22-27(17-11-9-15(24)10-12-17)26-23(31-22)25-16-7-5-4-6-8-16;/h4-14H,1-3H3,(H,25,26);1H/q+1;/p-1
InChIKeyJEYMMPIWDXYWIL-UHFFFAOYSA-M
XLogP2.00
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789831) is 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(OC)c1OC.[Cl-].
What is the InChIKey of 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is JEYMMPIWDXYWIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN3O3S.ClH/c1-28-19-14-13-18(20(29-2)21(19)30-3)22-27(17-11-9-15(24)10-12-17)26-23(31-22)25-16-7-5-4-6-8-16;/h4-14H,1-3H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 473.96 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).