ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C21H19N3O4S — CID 168623332

IUPACethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(-c3ccc(C=O)c(O)c3)cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-2-28-20(27)10-18-13-29-21(23-18)24-22-11-14-3-5-15(6-4-14)16-7-8-17(12-25)19(26)9-16/h3-9,11-13,26H,2,10H2,1H3,(H,23,24)
InChIKeyHNVULEZDFNWYBO-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.88
Rot. Bonds8

About ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623332) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623332
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(-c3ccc(C=O)c(O)c3)cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-2-28-20(27)10-18-13-29-21(23-18)24-22-11-14-3-5-15(6-4-14)16-7-8-17(12-25)19(26)9-16/h3-9,11-13,26H,2,10H2,1H3,(H,23,24)
InChIKeyHNVULEZDFNWYBO-UHFFFAOYSA-N
XLogP3.88
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[[4-(3-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623409
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624124
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl 2-[2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623870
ethyl 2-[2-[2-[[4-(methylsulfamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623953
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623332) is ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(-c3ccc(C=O)c(O)c3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HNVULEZDFNWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-28-20(27)10-18-13-29-21(23-18)24-22-11-14-3-5-15(6-4-14)16-7-8-17(12-25)19(26)9-16/h3-9,11-13,26H,2,10H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).