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

C27H21ClFN3OS — CID 24792218

IUPAC4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESFc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C27H21FN3OS.ClH/c28-22-13-15-24(16-14-22)31-26(33-27(30-31)29-23-9-5-2-6-10-23)21-11-17-25(18-12-21)32-19-20-7-3-1-4-8-20;/h1-18H,19H2,(H,29,30);1H/q+1;/p-1
InChIKeyMIYLSUQWCDVORO-UHFFFAOYSA-M
MW490.00 g/mol
LogP3.55
Rot. Bonds7

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

4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24792218) has the molecular formula C27H21ClFN3OS and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24792218
Molecular FormulaC27H21ClFN3OS
Molecular Weight490.00 g/mol
Exact Mass489.11
IUPAC Name4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESFc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C27H21FN3OS.ClH/c28-22-13-15-24(16-14-22)31-26(33-27(30-31)29-23-9-5-2-6-10-23)21-11-17-25(18-12-21)32-19-20-7-3-1-4-8-20;/h1-18H,19H2,(H,29,30);1H/q+1;/p-1
InChIKeyMIYLSUQWCDVORO-UHFFFAOYSA-M
XLogP3.55
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 53.55
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)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24792218) is 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2ccc(OCc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is MIYLSUQWCDVORO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21FN3OS.ClH/c28-22-13-15-24(16-14-22)31-26(33-27(30-31)29-23-9-5-2-6-10-23)21-11-17-25(18-12-21)32-19-20-7-3-1-4-8-20;/h1-18H,19H2,(H,29,30);1H/q+1;/p-1.
What are the key properties of 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 490.00 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24792218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).