ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide

C18H18BrN3O2S — CID 57326116

IUPACethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide
SMILESBr.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S.BrH/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15;/h3-12H,2,13H2,1H3;1H/b19-18+;
InChIKeyLYILKDDTRUIVIP-LTRPLHCISA-N
MW420.33 g/mol
LogP3.64
Rot. Bonds5

About ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide

ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide (PubChem CID 57326116) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide
PubChem CID57326116
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Nameethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide
SMILESBr.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S.BrH/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15;/h3-12H,2,13H2,1H3;1H/b19-18+;
InChIKeyLYILKDDTRUIVIP-LTRPLHCISA-N
XLogP3.64
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide?
The IUPAC name of ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide (CID 57326116) is ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide.
What is the SMILES notation for ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide?
The canonical SMILES for ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide is Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1.
What is the InChIKey of ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide?
The InChIKey is LYILKDDTRUIVIP-LTRPLHCISA-N. The full InChI is InChI=1S/C18H17N3O2S.BrH/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15;/h3-12H,2,13H2,1H3;1H/b19-18+;.
What are the key properties of ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide?
ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide has a molecular weight of 420.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide is sourced from PubChem (CID 57326116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).