2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C18H22N2O4S — CID 41377670

IUPAC2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCCOc2ccc(OCCC)cc2)cs1
InChIInChI=1S/C18H22N2O4S/c1-3-9-19-18-20-16(13-25-18)17(21)24-12-11-23-15-7-5-14(6-8-15)22-10-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H,19,20)
InChIKeyYMCJFTWYDCAOQD-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.77
Rot. Bonds11

About 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 41377670) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID41377670
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCCOc2ccc(OCCC)cc2)cs1
InChIInChI=1S/C18H22N2O4S/c1-3-9-19-18-20-16(13-25-18)17(21)24-12-11-23-15-7-5-14(6-8-15)22-10-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H,19,20)
InChIKeyYMCJFTWYDCAOQD-UHFFFAOYSA-N
XLogP3.77
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519359
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7887090
[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 18091965
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 31114589
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7630764
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469050

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 41377670) is 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCCOc2ccc(OCCC)cc2)cs1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YMCJFTWYDCAOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-9-19-18-20-16(13-25-18)17(21)24-12-11-23-15-7-5-14(6-8-15)22-10-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H,19,20).
What are the key properties of 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 41377670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).