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

C25H26ClN3O3S — CID 24789745

IUPAC5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3cc(C)ccc3OC)n[n+]2-c2ccccc2)ccc1OC.[Cl-]
InChIInChI=1S/C25H26N3O3S.ClH/c1-5-31-23-16-18(12-14-22(23)30-4)24-28(19-9-7-6-8-10-19)27-25(32-24)26-20-15-17(2)11-13-21(20)29-3;/h6-16H,5H2,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyUEXWGMYUWPUZQG-UHFFFAOYSA-M
MW484.02 g/mol
LogP2.56
Rot. Bonds8

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

5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789745) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789745
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3cc(C)ccc3OC)n[n+]2-c2ccccc2)ccc1OC.[Cl-]
InChIInChI=1S/C25H26N3O3S.ClH/c1-5-31-23-16-18(12-14-22(23)30-4)24-28(19-9-7-6-8-10-19)27-25(32-24)26-20-15-17(2)11-13-21(20)29-3;/h6-16H,5H2,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyUEXWGMYUWPUZQG-UHFFFAOYSA-M
XLogP2.56
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 52.56
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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Related Compounds

5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789741
N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789755
5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789817
4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789831
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792181
5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792215
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24793780
2-Methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride
CID 135693607
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10906220
N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789724

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789745) is 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCOc1cc(-c2sc(Nc3cc(C)ccc3OC)n[n+]2-c2ccccc2)ccc1OC.[Cl-].
What is the InChIKey of 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is UEXWGMYUWPUZQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N3O3S.ClH/c1-5-31-23-16-18(12-14-22(23)30-4)24-28(19-9-7-6-8-10-19)27-25(32-24)26-20-15-17(2)11-13-21(20)29-3;/h6-16H,5H2,1-4H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 484.02 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).