ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H16FN3O4S — CID 168625364

IUPACethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(F)cc3c2OCOC3)n1
InChIInChI=1S/C16H16FN3O4S/c1-2-23-14(21)5-13-8-25-16(19-13)20-18-6-10-3-12(17)4-11-7-22-9-24-15(10)11/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyOVKQEJLNIOQVSY-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625364) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625364
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Nameethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(F)cc3c2OCOC3)n1
InChIInChI=1S/C16H16FN3O4S/c1-2-23-14(21)5-13-8-25-16(19-13)20-18-6-10-3-12(17)4-11-7-22-9-24-15(10)11/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyOVKQEJLNIOQVSY-UHFFFAOYSA-N
XLogP2.70
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623329
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
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-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623327
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625364) is ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(F)cc3c2OCOC3)n1.
What is the InChIKey of ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OVKQEJLNIOQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c1-2-23-14(21)5-13-8-25-16(19-13)20-18-6-10-3-12(17)4-11-7-22-9-24-15(10)11/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 365.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).