[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C18H18N4O4S — CID 55500358

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(-c3ccccc3OCC)no2)cs1
InChIInChI=1S/C18H18N4O4S/c1-3-9-19-18-20-13(11-27-18)17(23)25-10-15-21-16(22-26-15)12-7-5-6-8-14(12)24-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,19,20)
InChIKeyHWPCLKZUNQHTBA-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.55
Rot. Bonds9

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 55500358) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID55500358
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(-c3ccccc3OCC)no2)cs1
InChIInChI=1S/C18H18N4O4S/c1-3-9-19-18-20-13(11-27-18)17(23)25-10-15-21-16(22-26-15)12-7-5-6-8-14(12)24-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,19,20)
InChIKeyHWPCLKZUNQHTBA-UHFFFAOYSA-N
XLogP3.55
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519501
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
CID 55492956
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)butanamide
CID 2990172

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 55500358) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2nc(-c3ccccc3OCC)no2)cs1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is HWPCLKZUNQHTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-9-19-18-20-13(11-27-18)17(23)25-10-15-21-16(22-26-15)12-7-5-6-8-14(12)24-4-2/h3,5-8,11H,1,4,9-10H2,2H3,(H,19,20).
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55500358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).