5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C23H20ClN3OS — CID 10477295

IUPAC5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1cccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H20N3OS.ClH/c1-27-21-14-8-9-18(17-21)15-16-22-26(20-12-6-3-7-13-20)25-23(28-22)24-19-10-4-2-5-11-19;/h2-17H,1H3,(H,24,25);1H/q+1;/p-1/b16-15+;
InChIKeyFDJNRRWTFTUKNM-GEEYTBSJSA-M
MW421.95 g/mol
LogP2.35
Rot. Bonds6

About 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 10477295) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID10477295
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1cccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H20N3OS.ClH/c1-27-21-14-8-9-18(17-21)15-16-22-26(20-12-6-3-7-13-20)25-23(28-22)24-19-10-4-2-5-11-19;/h2-17H,1H3,(H,24,25);1H/q+1;/p-1/b16-15+;
InChIKeyFDJNRRWTFTUKNM-GEEYTBSJSA-M
XLogP2.35
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.35
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-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 10477295) is 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1cccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1.[Cl-].
What is the InChIKey of 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is FDJNRRWTFTUKNM-GEEYTBSJSA-M. The full InChI is InChI=1S/C23H20N3OS.ClH/c1-27-21-14-8-9-18(17-21)15-16-22-26(20-12-6-3-7-13-20)25-23(28-22)24-19-10-4-2-5-11-19;/h2-17H,1H3,(H,24,25);1H/q+1;/p-1/b16-15+;.
What are the key properties of 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 421.95 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 10477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).