2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide

C17H18BrN3O2S — CID 56964905

IUPAC2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S.BrH/c1-22-15-9-7-14(8-10-15)20-16(13-5-3-2-4-6-13)19-17(23-20)18-11-12-21;/h2-10,21H,11-12H2,1H3;1H/b18-17+;
InChIKeyXZEZGDVMKUWWEA-ZAGWXBKKSA-N
MW408.32 g/mol
LogP3.08
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide

2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide (PubChem CID 56964905) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
PubChem CID56964905
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S.BrH/c1-22-15-9-7-14(8-10-15)20-16(13-5-3-2-4-6-13)19-17(23-20)18-11-12-21;/h2-10,21H,11-12H2,1H3;1H/b18-17+;
InChIKeyXZEZGDVMKUWWEA-ZAGWXBKKSA-N
XLogP3.08
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
CID 10469918
3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
CID 70687827
ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
CID 57326223
N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
CID 11173955
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea
CID 27162453
1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxylic acid
CID 82212229
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
3-(4-methoxyphenyl)-2-phenyl-5-phenyldiazenylimidazol-4-ol
CID 135837228
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide (CID 56964905) is 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide is Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide?
The InChIKey is XZEZGDVMKUWWEA-ZAGWXBKKSA-N. The full InChI is InChI=1S/C17H17N3O2S.BrH/c1-22-15-9-7-14(8-10-15)20-16(13-5-3-2-4-6-13)19-17(23-20)18-11-12-21;/h2-10,21H,11-12H2,1H3;1H/b18-17+;.
What are the key properties of 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide?
2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide has a molecular weight of 408.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide is sourced from PubChem (CID 56964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).