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

C18H20ClN3O2S — CID 24792177

IUPAC5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccccc3)n[n+]2C)ccc1OC.[Cl-]
InChIInChI=1S/C18H20N3O2S.ClH/c1-4-23-16-12-13(10-11-15(16)22-3)17-21(2)20-18(24-17)19-14-8-6-5-7-9-14;/h5-12H,4H2,1-3H3,(H,19,20);1H/q+1;/p-1
InChIKeySOMHMVGUFKDCHH-UHFFFAOYSA-M
MW377.90 g/mol
LogP0.79
Rot. Bonds6

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

5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24792177) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24792177
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccccc3)n[n+]2C)ccc1OC.[Cl-]
InChIInChI=1S/C18H20N3O2S.ClH/c1-4-23-16-12-13(10-11-15(16)22-3)17-21(2)20-18(24-17)19-14-8-6-5-7-9-14;/h5-12H,4H2,1-3H3,(H,19,20);1H/q+1;/p-1
InChIKeySOMHMVGUFKDCHH-UHFFFAOYSA-M
XLogP0.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24792177) is 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCOc1cc(-c2sc(Nc3ccccc3)n[n+]2C)ccc1OC.[Cl-].
What is the InChIKey of 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is SOMHMVGUFKDCHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N3O2S.ClH/c1-4-23-16-12-13(10-11-15(16)22-3)17-21(2)20-18(24-17)19-14-8-6-5-7-9-14;/h5-12H,4H2,1-3H3,(H,19,20);1H/q+1;/p-1.
What are the key properties of 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 377.90 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24792177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).