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

C25H26ClN3O2S — CID 24793780

IUPAC5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccc(CC)cc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-]
InChIInChI=1S/C25H26N3O2S.ClH/c1-4-18-11-14-20(15-12-18)26-25-27-28(21-9-7-6-8-10-21)24(31-25)19-13-16-22(29-3)23(17-19)30-5-2;/h6-17H,4-5H2,1-3H3,(H,26,27);1H/q+1;/p-1
InChIKeyNMTJMDOSVUBGMC-UHFFFAOYSA-M
MW468.02 g/mol
LogP2.80
Rot. Bonds8

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

5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24793780) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24793780
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCOc1cc(-c2sc(Nc3ccc(CC)cc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-]
InChIInChI=1S/C25H26N3O2S.ClH/c1-4-18-11-14-20(15-12-18)26-25-27-28(21-9-7-6-8-10-21)24(31-25)19-13-16-22(29-3)23(17-19)30-5-2;/h6-17H,4-5H2,1-3H3,(H,26,27);1H/q+1;/p-1
InChIKeyNMTJMDOSVUBGMC-UHFFFAOYSA-M
XLogP2.80
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 52.80
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)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24793780) is 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCOc1cc(-c2sc(Nc3ccc(CC)cc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-].
What is the InChIKey of 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is NMTJMDOSVUBGMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N3O2S.ClH/c1-4-18-11-14-20(15-12-18)26-25-27-28(21-9-7-6-8-10-21)24(31-25)19-13-16-22(29-3)23(17-19)30-5-2;/h6-17H,4-5H2,1-3H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of 5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 468.02 g/mol, XLogP of 2.80, 8 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)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24793780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).