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

C22H18Cl3N3OS — CID 24789749

IUPAC5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cccc(Cl)c2Cl)s1.[Cl-]
InChIInChI=1S/C22H18Cl2N3OS.ClH/c1-14-11-12-19(28-2)18(13-14)25-22-26-27(15-7-4-3-5-8-15)21(29-22)16-9-6-10-17(23)20(16)24;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeyNRIAUTKQHZAHMU-UHFFFAOYSA-M
MW478.83 g/mol
LogP3.46
Rot. Bonds5

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

5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789749) has the molecular formula C22H18Cl3N3OS and a molecular weight of 478.83 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789749
Molecular FormulaC22H18Cl3N3OS
Molecular Weight478.83 g/mol
Exact Mass477.02
IUPAC Name5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cccc(Cl)c2Cl)s1.[Cl-]
InChIInChI=1S/C22H18Cl2N3OS.ClH/c1-14-11-12-19(28-2)18(13-14)25-22-26-27(15-7-4-3-5-8-15)21(29-22)16-9-6-10-17(23)20(16)24;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1
InChIKeyNRIAUTKQHZAHMU-UHFFFAOYSA-M
XLogP3.46
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.83
LogP ≤ 53.46
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 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789749) is 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cccc(Cl)c2Cl)s1.[Cl-].
What is the InChIKey of 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is NRIAUTKQHZAHMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18Cl2N3OS.ClH/c1-14-11-12-19(28-2)18(13-14)25-22-26-27(15-7-4-3-5-8-15)21(29-22)16-9-6-10-17(23)20(16)24;/h3-13H,1-2H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 478.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).