ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C13H12ClN3O4S — CID 2163065

IUPACethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClN3O4S/c1-2-20-12(19)11(18)15-13-17-16-10(22-13)7-21-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,17,18)
InChIKeyMZYUYKPSEFSLDS-UHFFFAOYSA-N
MW341.78 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 2163065) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID2163065
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Nameethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClN3O4S/c1-2-20-12(19)11(18)15-13-17-16-10(22-13)7-21-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,17,18)
InChIKeyMZYUYKPSEFSLDS-UHFFFAOYSA-N
XLogP2.27
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 2163065) is ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is MZYUYKPSEFSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-2-20-12(19)11(18)15-13-17-16-10(22-13)7-21-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,17,18).
What are the key properties of ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 341.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 2163065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).