ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C26H32N4O6S — CID 58964700

IUPACethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)O/N=C(\N)c2cccs2)Cc2ncco2)cc1C
InChIInChI=1S/C26H32N4O6S/c1-6-33-25(32)26(4,5)35-23-17(2)12-19(13-18(23)3)14-30(15-21-28-9-10-34-21)16-22(31)36-29-24(27)20-8-7-11-37-20/h7-13H,6,14-16H2,1-5H3,(H2,27,29)
InChIKeyNGEZPQBQWNCLCU-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.94
Rot. Bonds12

About ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 58964700) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID58964700
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Nameethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)O/N=C(\N)c2cccs2)Cc2ncco2)cc1C
InChIInChI=1S/C26H32N4O6S/c1-6-33-25(32)26(4,5)35-23-17(2)12-19(13-18(23)3)14-30(15-21-28-9-10-34-21)16-22(31)36-29-24(27)20-8-7-11-37-20/h7-13H,6,14-16H2,1-5H3,(H2,27,29)
InChIKeyNGEZPQBQWNCLCU-UHFFFAOYSA-N
XLogP3.94
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 58964700) is ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)O/N=C(\N)c2cccs2)Cc2ncco2)cc1C.
What is the InChIKey of ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is NGEZPQBQWNCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-6-33-25(32)26(4,5)35-23-17(2)12-19(13-18(23)3)14-30(15-21-28-9-10-34-21)16-22(31)36-29-24(27)20-8-7-11-37-20/h7-13H,6,14-16H2,1-5H3,(H2,27,29).
What are the key properties of ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 528.63 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-[(Z)-[amino(thiophen-2-yl)methylidene]amino]oxy-2-oxoethyl]-(1,3-oxazol-2-ylmethyl)amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 58964700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).