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

C21H19ClFN3O3S — CID 168623174

IUPACethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1
InChIInChI=1S/C21H19ClFN3O3S/c1-2-28-19(27)10-16-13-30-21(25-16)26-24-11-14-6-8-17(9-7-14)29-12-15-4-3-5-18(22)20(15)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)
InChIKeyGRQTZXPGWLMYHS-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.07
Rot. Bonds9

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

ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623174) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623174
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Nameethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1
InChIInChI=1S/C21H19ClFN3O3S/c1-2-28-19(27)10-16-13-30-21(25-16)26-24-11-14-6-8-17(9-7-14)29-12-15-4-3-5-18(22)20(15)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)
InChIKeyGRQTZXPGWLMYHS-UHFFFAOYSA-N
XLogP5.07
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617402
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 42419124
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623252
ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623246
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-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623174) is ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GRQTZXPGWLMYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-2-28-19(27)10-16-13-30-21(25-16)26-24-11-14-6-8-17(9-7-14)29-12-15-4-3-5-18(22)20(15)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 447.92 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).