5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C21H17BrClN3OS — CID 24789712

IUPAC5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1Br.[Cl-]
InChIInChI=1S/C21H17BrN3OS.ClH/c1-26-19-13-12-15(14-18(19)22)20-25(17-10-6-3-7-11-17)24-21(27-20)23-16-8-4-2-5-9-16;/h2-14H,1H3,(H,23,24);1H/q+1;/p-1
InChIKeyCUTYJMLFYKYXAS-UHFFFAOYSA-M
MW474.81 g/mol
LogP2.61
Rot. Bonds5

About 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789712) has the molecular formula C21H17BrClN3OS and a molecular weight of 474.81 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789712
Molecular FormulaC21H17BrClN3OS
Molecular Weight474.81 g/mol
Exact Mass473.00
IUPAC Name5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1Br.[Cl-]
InChIInChI=1S/C21H17BrN3OS.ClH/c1-26-19-13-12-15(14-18(19)22)20-25(17-10-6-3-7-11-17)24-21(27-20)23-16-8-4-2-5-9-16;/h2-14H,1H3,(H,23,24);1H/q+1;/p-1
InChIKeyCUTYJMLFYKYXAS-UHFFFAOYSA-M
XLogP2.61
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.81
LogP ≤ 52.61
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-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789712) is 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1Br.[Cl-].
What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is CUTYJMLFYKYXAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17BrN3OS.ClH/c1-26-19-13-12-15(14-18(19)22)20-25(17-10-6-3-7-11-17)24-21(27-20)23-16-8-4-2-5-9-16;/h2-14H,1H3,(H,23,24);1H/q+1;/p-1.
What are the key properties of 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 474.81 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).