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

C19H19N5O6S2 — CID 51565092

IUPACethyl 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
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1
InChIInChI=1S/C19H19N5O6S2/c1-2-29-14(26)10-31-18-23-22-16(32-18)20-13(25)9-24-15(27)19(21-17(24)28)7-8-30-12-6-4-3-5-11(12)19/h3-6H,2,7-10H2,1H3,(H,21,28)(H,20,22,25)/t19-/m1/s1
InChIKeyCYDJARUSRDLSHS-LJQANCHMSA-N
MW477.52 g/mol
LogP1.36
Rot. Bonds7

About 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

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 (PubChem CID 51565092) has the molecular formula C19H19N5O6S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID51565092
Molecular FormulaC19H19N5O6S2
Molecular Weight477.52 g/mol
Exact Mass477.08
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1
InChIInChI=1S/C19H19N5O6S2/c1-2-29-14(26)10-31-18-23-22-16(32-18)20-13(25)9-24-15(27)19(21-17(24)28)7-8-30-12-6-4-3-5-11(12)19/h3-6H,2,7-10H2,1H3,(H,21,28)(H,20,22,25)/t19-/m1/s1
InChIKeyCYDJARUSRDLSHS-LJQANCHMSA-N
XLogP1.36
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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Related Compounds

2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 47004437
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-(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
2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9440312
2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2087993
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711282
2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2442742
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40791325
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 51970286
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2459892
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-(5-methylhexan-2-yl)acetamide
CID 17435318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1.
What is the InChIKey of 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?
The InChIKey is CYDJARUSRDLSHS-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19N5O6S2/c1-2-29-14(26)10-31-18-23-22-16(32-18)20-13(25)9-24-15(27)19(21-17(24)28)7-8-30-12-6-4-3-5-11(12)19/h3-6H,2,7-10H2,1H3,(H,21,28)(H,20,22,25)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.52 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51565092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).