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

C18H22N4O4S2 — CID 18561323

IUPACethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C18H22N4O4S2/c1-5-26-14(24)11-8-6-7-9-12(11)19-13(23)10-27-17-22-21-16(28-17)20-15(25)18(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,23)(H,20,21,25)
InChIKeyHQPAYYKJBIOLHI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.43
Rot. Bonds7

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

ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 18561323) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID18561323
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Nameethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C18H22N4O4S2/c1-5-26-14(24)11-8-6-7-9-12(11)19-13(23)10-27-17-22-21-16(28-17)20-15(25)18(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,23)(H,20,21,25)
InChIKeyHQPAYYKJBIOLHI-UHFFFAOYSA-N
XLogP3.43
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 18561323) is ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C(C)(C)C)s1.
What is the InChIKey of ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HQPAYYKJBIOLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-5-26-14(24)11-8-6-7-9-12(11)19-13(23)10-27-17-22-21-16(28-17)20-15(25)18(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,23)(H,20,21,25).
What are the key properties of ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(2,2-dimethylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18561323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).