[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C21H21N3O5S2 — CID 168624328

IUPAC[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC(=O)c3cccs3)c(OCC)c2)n1
InChIInChI=1S/C21H21N3O5S2/c1-3-27-17-10-14(7-8-16(17)29-20(26)18-6-5-9-30-18)12-22-24-21-23-15(13-31-21)11-19(25)28-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyYVGPDWJDTKVQCS-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.37
Rot. Bonds10

About [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 168624328) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID168624328
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC(=O)c3cccs3)c(OCC)c2)n1
InChIInChI=1S/C21H21N3O5S2/c1-3-27-17-10-14(7-8-16(17)29-20(26)18-6-5-9-30-18)12-22-24-21-23-15(13-31-21)11-19(25)28-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyYVGPDWJDTKVQCS-UHFFFAOYSA-N
XLogP4.37
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623945
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[2-[[3-(acetyloxymethyl)-4-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624111
ethyl 2-[2-[2-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623643
ethyl 2-[2-[2-[(4-methoxy-3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625059
ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623542
ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624713
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624331
ethyl 2-[2-[2-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623931
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 168624328) is [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC(=O)c3cccs3)c(OCC)c2)n1.
What is the InChIKey of [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is YVGPDWJDTKVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-3-27-17-10-14(7-8-16(17)29-20(26)18-6-5-9-30-18)12-22-24-21-23-15(13-31-21)11-19(25)28-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24).
What are the key properties of [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 168624328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).