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

C21H19F2N3O3S — CID 168623275

IUPACethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(F)c3)c(F)c2)n1
InChIInChI=1S/C21H19F2N3O3S/c1-2-28-20(27)10-17-13-30-21(25-17)26-24-11-14-6-7-19(18(23)9-14)29-12-15-4-3-5-16(22)8-15/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)
InChIKeyXSDDANPFCLEYQG-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.55
Rot. Bonds9

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

ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623275) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623275
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Nameethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(F)c3)c(F)c2)n1
InChIInChI=1S/C21H19F2N3O3S/c1-2-28-20(27)10-17-13-30-21(25-17)26-24-11-14-6-7-19(18(23)9-14)29-12-15-4-3-5-16(22)8-15/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)
InChIKeyXSDDANPFCLEYQG-UHFFFAOYSA-N
XLogP4.55
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.55
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-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623262
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-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623942
ethyl 2-[2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623252
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623542
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623275) is ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(F)c3)c(F)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is XSDDANPFCLEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-2-28-20(27)10-17-13-30-21(25-17)26-24-11-14-6-7-19(18(23)9-14)29-12-15-4-3-5-16(22)8-15/h3-9,11,13H,2,10,12H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 431.46 g/mol, XLogP of 4.55, 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-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).