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

C24H23BrClN3O3S — CID 24789809

IUPAC5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc(OC)c(OC)cc2Br)s1.[Cl-]
InChIInChI=1S/C24H23BrN3O3S.ClH/c1-15-10-11-20(29-2)19(12-15)26-24-27-28(16-8-6-5-7-9-16)23(32-24)17-13-21(30-3)22(31-4)14-18(17)25;/h5-14H,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyAUQOEHRZSCIYAL-UHFFFAOYSA-M
MW548.89 g/mol
LogP2.93
Rot. Bonds7

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

5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789809) has the molecular formula C24H23BrClN3O3S and a molecular weight of 548.89 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789809
Molecular FormulaC24H23BrClN3O3S
Molecular Weight548.89 g/mol
Exact Mass547.03
IUPAC Name5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc(OC)c(OC)cc2Br)s1.[Cl-]
InChIInChI=1S/C24H23BrN3O3S.ClH/c1-15-10-11-20(29-2)19(12-15)26-24-27-28(16-8-6-5-7-9-16)23(32-24)17-13-21(30-3)22(31-4)14-18(17)25;/h5-14H,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyAUQOEHRZSCIYAL-UHFFFAOYSA-M
XLogP2.93
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.89
LogP ≤ 52.93
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 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789809) is 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc(OC)c(OC)cc2Br)s1.[Cl-].
What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is AUQOEHRZSCIYAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23BrN3O3S.ClH/c1-15-10-11-20(29-2)19(12-15)26-24-27-28(16-8-6-5-7-9-16)23(32-24)17-13-21(30-3)22(31-4)14-18(17)25;/h5-14H,1-4H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 548.89 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).