ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H32N4O3S — CID 168623693

IUPACethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1ccc(C=NNc2nc(CC(=O)OCC)cs2)cc1CN(CC)CC
InChIInChI=1S/C22H32N4O3S/c1-5-11-29-20-10-9-17(12-18(20)15-26(6-2)7-3)14-23-25-22-24-19(16-30-22)13-21(27)28-8-4/h9-10,12,14,16H,5-8,11,13,15H2,1-4H3,(H,24,25)
InChIKeyYLFHICWGFMZIPP-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.33
Rot. Bonds13

About ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623693) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623693
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nameethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1ccc(C=NNc2nc(CC(=O)OCC)cs2)cc1CN(CC)CC
InChIInChI=1S/C22H32N4O3S/c1-5-11-29-20-10-9-17(12-18(20)15-26(6-2)7-3)14-23-25-22-24-19(16-30-22)13-21(27)28-8-4/h9-10,12,14,16H,5-8,11,13,15H2,1-4H3,(H,24,25)
InChIKeyYLFHICWGFMZIPP-UHFFFAOYSA-N
XLogP4.33
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
ethyl 2-[2-[2-[[3-(acetyloxymethyl)-4-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624111
ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[2-[[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624434
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
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-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623693) is ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCOc1ccc(C=NNc2nc(CC(=O)OCC)cs2)cc1CN(CC)CC.
What is the InChIKey of ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is YLFHICWGFMZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-11-29-20-10-9-17(12-18(20)15-26(6-2)7-3)14-23-25-22-24-19(16-30-22)13-21(27)28-8-4/h9-10,12,14,16H,5-8,11,13,15H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 432.59 g/mol, XLogP of 4.33, 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-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).