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

C22H18BrClFN3O2S — CID 24789857

IUPAC5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC.[Cl-]
InChIInChI=1S/C22H18BrFN3O2S.ClH/c1-28-19-12-17(18(23)13-20(19)29-2)21-27(16-10-8-14(24)9-11-16)26-22(30-21)25-15-6-4-3-5-7-15;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeySVPOOEYBIXEPHQ-UHFFFAOYSA-M
MW522.83 g/mol
LogP2.75
Rot. Bonds6

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

5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789857) has the molecular formula C22H18BrClFN3O2S and a molecular weight of 522.83 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789857
Molecular FormulaC22H18BrClFN3O2S
Molecular Weight522.83 g/mol
Exact Mass521.00
IUPAC Name5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC.[Cl-]
InChIInChI=1S/C22H18BrFN3O2S.ClH/c1-28-19-12-17(18(23)13-20(19)29-2)21-27(16-10-8-14(24)9-11-16)26-22(30-21)25-15-6-4-3-5-7-15;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeySVPOOEYBIXEPHQ-UHFFFAOYSA-M
XLogP2.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.83
LogP ≤ 52.75
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-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789857) is 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC.[Cl-].
What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is SVPOOEYBIXEPHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18BrFN3O2S.ClH/c1-28-19-12-17(18(23)13-20(19)29-2)21-27(16-10-8-14(24)9-11-16)26-22(30-21)25-15-6-4-3-5-7-15;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 522.83 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).