ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

C13H13BrFNO3S — CID 86727631

IUPACethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21
InChIInChI=1S/C13H13BrFNO3S/c1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3
InChIKeyYURNSIJIJBECOG-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.07
Rot. Bonds3

About ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (PubChem CID 86727631) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
PubChem CID86727631
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Nameethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21
InChIInChI=1S/C13H13BrFNO3S/c1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3
InChIKeyYURNSIJIJBECOG-UHFFFAOYSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (CID 86727631) is ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21.
What is the InChIKey of ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is YURNSIJIJBECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 362.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 86727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).