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

C20H18BrN3OS — CID 57326396

IUPAC2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
SMILESBr.OCC/N=c1/nc(-c2cccc3ccccc23)n(-c2ccccc2)s1
InChIInChI=1S/C20H17N3OS.BrH/c24-14-13-21-20-22-19(23(25-20)16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18;/h1-12,24H,13-14H2;1H/b21-20-;
InChIKeyMZVXHICWKICWDW-CFRCJOIHSA-N
MW428.36 g/mol
LogP4.22
Rot. Bonds4

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

2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide (PubChem CID 57326396) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
PubChem CID57326396
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
SMILESBr.OCC/N=c1/nc(-c2cccc3ccccc23)n(-c2ccccc2)s1
InChIInChI=1S/C20H17N3OS.BrH/c24-14-13-21-20-22-19(23(25-20)16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18;/h1-12,24H,13-14H2;1H/b21-20-;
InChIKeyMZVXHICWKICWDW-CFRCJOIHSA-N
XLogP4.22
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The IUPAC name of 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide (CID 57326396) is 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide.
What is the SMILES notation for 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The canonical SMILES for 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide is Br.OCC/N=c1/nc(-c2cccc3ccccc23)n(-c2ccccc2)s1.
What is the InChIKey of 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The InChIKey is MZVXHICWKICWDW-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H17N3OS.BrH/c24-14-13-21-20-22-19(23(25-20)16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18;/h1-12,24H,13-14H2;1H/b21-20-;.
What are the key properties of 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide has a molecular weight of 428.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide is sourced from PubChem (CID 57326396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).