diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate

C17H15F2NO5S — CID 14390994

IUPACdiethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1SC=C2COc3c(ccc(F)c3F)N21
InChIInChI=1S/C17H15F2NO5S/c1-3-23-16(21)12(17(22)24-4-2)15-20-9(8-26-15)7-25-14-11(20)6-5-10(18)13(14)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQLNCSEQYRCXZLX-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.09
Rot. Bonds4

About diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate

diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate (PubChem CID 14390994) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate
PubChem CID14390994
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Namediethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1SC=C2COc3c(ccc(F)c3F)N21
InChIInChI=1S/C17H15F2NO5S/c1-3-23-16(21)12(17(22)24-4-2)15-20-9(8-26-15)7-25-14-11(20)6-5-10(18)13(14)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQLNCSEQYRCXZLX-UHFFFAOYSA-N
XLogP3.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate?
The IUPAC name of diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate (CID 14390994) is diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1SC=C2COc3c(ccc(F)c3F)N21.
What is the InChIKey of diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate?
The InChIKey is QLNCSEQYRCXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c1-3-23-16(21)12(17(22)24-4-2)15-20-9(8-26-15)7-25-14-11(20)6-5-10(18)13(14)19/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate?
diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate has a molecular weight of 383.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6,7-difluoro-4H-[1,3]thiazolo[4,3-c][1,4]benzoxazin-1-ylidene)propanedioate is sourced from PubChem (CID 14390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).