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

C16H20N4O4S2 — CID 7485265

IUPACethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NCCOC)s1
InChIInChI=1S/C16H20N4O4S2/c1-3-24-14(22)11-6-4-5-7-12(11)18-13(21)10-25-16-20-19-15(26-16)17-8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyMKIZEIUSLOAGTK-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.50
Rot. Bonds10

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

ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 7485265) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID7485265
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NCCOC)s1
InChIInChI=1S/C16H20N4O4S2/c1-3-24-14(22)11-6-4-5-7-12(11)18-13(21)10-25-16-20-19-15(26-16)17-8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyMKIZEIUSLOAGTK-UHFFFAOYSA-N
XLogP2.50
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 7485265) is ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NCCOC)s1.
What is the InChIKey of ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MKIZEIUSLOAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-3-24-14(22)11-6-4-5-7-12(11)18-13(21)10-25-16-20-19-15(26-16)17-8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7485265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).