ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C22H22N4O5S2 — CID 3406367

IUPACethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-3-31-20(29)15-6-8-16(9-7-15)23-19(28)13-32-22-26-25-21(33-22)24-18(27)12-14-4-10-17(30-2)11-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyFHNHSZRKUYOLEK-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.64
Rot. Bonds10

About ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3406367) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3406367
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Nameethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-3-31-20(29)15-6-8-16(9-7-15)23-19(28)13-32-22-26-25-21(33-22)24-18(27)12-14-4-10-17(30-2)11-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyFHNHSZRKUYOLEK-UHFFFAOYSA-N
XLogP3.64
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3406367) is ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FHNHSZRKUYOLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-31-20(29)15-6-8-16(9-7-15)23-19(28)13-32-22-26-25-21(33-22)24-18(27)12-14-4-10-17(30-2)11-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 486.58 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3406367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).