[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C19H21N3O5S — CID 55445183

IUPAC[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)Cc2nc(C)cs2)cc1
InChIInChI=1S/C19H21N3O5S/c1-3-26-15-7-4-14(5-8-15)6-9-19(25)27-11-17(24)22-21-16(23)10-18-20-13(2)12-28-18/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/b9-6+
InChIKeyWGBJMADTFPTDRJ-RMKNXTFCSA-N
MW403.46 g/mol
LogP1.80
Rot. Bonds8

About [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 55445183) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID55445183
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)Cc2nc(C)cs2)cc1
InChIInChI=1S/C19H21N3O5S/c1-3-26-15-7-4-14(5-8-15)6-9-19(25)27-11-17(24)22-21-16(23)10-18-20-13(2)12-28-18/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/b9-6+
InChIKeyWGBJMADTFPTDRJ-RMKNXTFCSA-N
XLogP1.80
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55443900
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 55443938
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746438
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187358
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 78782493
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 55443881
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] naphthalene-2-carboxylate
CID 55443767
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 55445183) is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)Cc2nc(C)cs2)cc1.
What is the InChIKey of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is WGBJMADTFPTDRJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-26-15-7-4-14(5-8-15)6-9-19(25)27-11-17(24)22-21-16(23)10-18-20-13(2)12-28-18/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/b9-6+.
What are the key properties of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 403.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55445183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).