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

C21H21N3O5S2 — CID 168624426

IUPACethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C21H21N3O5S2/c1-3-28-20(25)12-17-14-30-21(23-17)24-22-13-16-6-8-18(9-7-16)29-31(26,27)19-10-4-15(2)5-11-19/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)
InChIKeyDTAWRFTUSAUNCL-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.77
Rot. Bonds9

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

ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624426) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624426
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Nameethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C21H21N3O5S2/c1-3-28-20(25)12-17-14-30-21(23-17)24-22-13-16-6-8-18(9-7-16)29-31(26,27)19-10-4-15(2)5-11-19/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)
InChIKeyDTAWRFTUSAUNCL-UHFFFAOYSA-N
XLogP3.77
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-[[4-(methylsulfamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623953
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
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-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897
ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623108
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531126
ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624426) is ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DTAWRFTUSAUNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-3-28-20(25)12-17-14-30-21(23-17)24-22-13-16-6-8-18(9-7-16)29-31(26,27)19-10-4-15(2)5-11-19/h4-11,13-14H,3,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 459.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).