ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C21H21N3O4S2 — CID 55623388

IUPACethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CCOc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C21H21N3O4S2/c1-2-27-19(26)14-29-21-24-23-20(30-21)22-18(25)12-13-28-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,23,25)
InChIKeyRJZJXVSEOTWHGB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.27
Rot. Bonds10

About ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55623388) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55623388
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Nameethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CCOc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C21H21N3O4S2/c1-2-27-19(26)14-29-21-24-23-20(30-21)22-18(25)12-13-28-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,23,25)
InChIKeyRJZJXVSEOTWHGB-UHFFFAOYSA-N
XLogP4.27
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-phenylphenoxy)acetamide
CID 19219427
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 43814598
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46472582
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336859
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55623388) is ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CCOc2ccccc2-c2ccccc2)s1.
What is the InChIKey of ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RJZJXVSEOTWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-2-27-19(26)14-29-21-24-23-20(30-21)22-18(25)12-13-28-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 443.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55623388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).