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

C20H20N4O4S2 — CID 168624420

IUPACethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(NS(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C20H20N4O4S2/c1-2-28-19(25)12-17-14-29-20(22-17)23-21-13-15-7-6-8-16(11-15)24-30(26,27)18-9-4-3-5-10-18/h3-11,13-14,24H,2,12H2,1H3,(H,22,23)
InChIKeyGYMYEGRHWKPENY-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.50
Rot. Bonds9

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

ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624420) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624420
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(NS(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C20H20N4O4S2/c1-2-28-19(25)12-17-14-29-20(22-17)23-21-13-15-7-6-8-16(11-15)24-30(26,27)18-9-4-3-5-10-18/h3-11,13-14,24H,2,12H2,1H3,(H,22,23)
InChIKeyGYMYEGRHWKPENY-UHFFFAOYSA-N
XLogP3.50
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
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'}

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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-[(2Z)-2-[[3-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110535029
ethyl 2-[2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5350042
ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623106
ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625158
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625301
ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622973
ethyl 2-[2-(2-cinnamylidenehydrazinyl)-1,3-thiazol-4-yl]acetate
CID 2787799
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624420) is ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(NS(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GYMYEGRHWKPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-2-28-19(25)12-17-14-29-20(22-17)23-21-13-15-7-6-8-16(11-15)24-30(26,27)18-9-4-3-5-10-18/h3-11,13-14,24H,2,12H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).