ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H19N5O5S2 — CID 55336859

IUPACethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)s1
InChIInChI=1S/C18H19N5O5S2/c1-3-28-13(25)10-29-17-22-21-15(30-17)19-12(24)9-23-14(26)18(2,20-16(23)27)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,20,27)(H,19,21,24)
InChIKeyBPTRTHAPPKEGOJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.60
Rot. Bonds8

About ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55336859) has the molecular formula C18H19N5O5S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55336859
Molecular FormulaC18H19N5O5S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Nameethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)s1
InChIInChI=1S/C18H19N5O5S2/c1-3-28-13(25)10-29-17-22-21-15(30-17)19-12(24)9-23-14(26)18(2,20-16(23)27)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,20,27)(H,19,21,24)
InChIKeyBPTRTHAPPKEGOJ-UHFFFAOYSA-N
XLogP1.60
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55336855
2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 51565286
ethyl 2-[[5-[[2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 51565092
ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43008060
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 166179099
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
2-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42064246
2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42064247
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55623388
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 42970658
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of 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) is ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is BPTRTHAPPKEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S2/c1-3-28-13(25)10-29-17-22-21-15(30-17)19-12(24)9-23-14(26)18(2,20-16(23)27)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,20,27)(H,19,21,24).
What are the key properties of ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 449.51 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55336859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).