ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H27N3O4S — CID 168624040

IUPACethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESC=CCOc1c(CC=C)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OCC
InChIInChI=1S/C22H27N3O4S/c1-5-9-17-11-16(12-19(27-7-3)21(17)29-10-6-2)14-23-25-22-24-18(15-30-22)13-20(26)28-8-4/h5-6,11-12,14-15H,1-2,7-10,13H2,3-4H3,(H,24,25)
InChIKeyMCKYPJVKXWHIFY-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.39
Rot. Bonds13

About ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624040) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624040
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESC=CCOc1c(CC=C)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OCC
InChIInChI=1S/C22H27N3O4S/c1-5-9-17-11-16(12-19(27-7-3)21(17)29-10-6-2)14-23-25-22-24-18(15-30-22)13-20(26)28-8-4/h5-6,11-12,14-15H,1-2,7-10,13H2,3-4H3,(H,24,25)
InChIKeyMCKYPJVKXWHIFY-UHFFFAOYSA-N
XLogP4.39
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623696
ethyl 2-[2-[2-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624089
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624566
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
methyl 2-[2-chloro-6-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624697
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[2-[[3-(acetyloxymethyl)-4-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624111
N-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618221
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624040) is ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is C=CCOc1c(CC=C)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OCC.
What is the InChIKey of ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is MCKYPJVKXWHIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-9-17-11-16(12-19(27-7-3)21(17)29-10-6-2)14-23-25-22-24-18(15-30-22)13-20(26)28-8-4/h5-6,11-12,14-15H,1-2,7-10,13H2,3-4H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 429.54 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).