ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C19H24FN3O3S — CID 168623327

IUPACethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)cc2COC(C)CC)n1
InChIInChI=1S/C19H24FN3O3S/c1-4-13(3)26-11-15-8-16(20)7-6-14(15)10-21-23-19-22-17(12-27-19)9-18(24)25-5-2/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,22,23)
InChIKeyDOFGLJIUXHNFFZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.15
Rot. Bonds10

About ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623327) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623327
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Nameethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)cc2COC(C)CC)n1
InChIInChI=1S/C19H24FN3O3S/c1-4-13(3)26-11-15-8-16(20)7-6-14(15)10-21-23-19-22-17(12-27-19)9-18(24)25-5-2/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,22,23)
InChIKeyDOFGLJIUXHNFFZ-UHFFFAOYSA-N
XLogP4.15
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.15
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-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623329
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623304
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624041
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623327) is ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(F)cc2COC(C)CC)n1.
What is the InChIKey of ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DOFGLJIUXHNFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-4-13(3)26-11-15-8-16(20)7-6-14(15)10-21-23-19-22-17(12-27-19)9-18(24)25-5-2/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 393.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).