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

C20H18BrN3OS — CID 57326394

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

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

2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide (PubChem CID 57326394) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
PubChem CID57326394
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
SMILESBr.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1
InChIInChI=1S/C20H17N3OS.BrH/c24-14-13-21-20-22-19(16-8-2-1-3-9-16)23(25-20)18-12-6-10-15-7-4-5-11-17(15)18;/h1-12,24H,13-14H2;1H/b21-20+;
InChIKeyTWRRSNCPACPWAD-ANVLNOONSA-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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Related Compounds

5-imino-1-naphthalen-1-yl-4-phenyl-2H-pyrrol-3-ol
CID 135422380
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrochloride
CID 56965124
2-[(3-Naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide
CID 57326396
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]ethanol hydrobromide
CID 46902082
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 46902083
(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
CID 57326025
3-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide
CID 11326790
3-[[2-(3-Methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide
CID 11407090
2-[(2-Naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 51038970
2-[(3-Naphthalen-1-yl-2-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 51038995
1-(2-Hydroxyethyl)-3-(N-1-naphthylbenzimidoyl)thiourea
CID 76510924
3-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol
CID 11326791

Frequently Asked Questions

What is the IUPAC name of 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The IUPAC name of 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide (CID 57326394) is 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide.
What is the SMILES notation for 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The canonical SMILES for 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide is Br.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1.
What is the InChIKey of 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
The InChIKey is TWRRSNCPACPWAD-ANVLNOONSA-N. The full InChI is InChI=1S/C20H17N3OS.BrH/c24-14-13-21-20-22-19(16-8-2-1-3-9-16)23(25-20)18-12-6-10-15-7-4-5-11-17(15)18;/h1-12,24H,13-14H2;1H/b21-20+;.
What are the key properties of 2-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide?
2-[(2-naphthalen-1-yl-3-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-[(2-naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrobromide is sourced from PubChem (CID 57326394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).