tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

C23H26F3NO5S — CID 143873997

IUPACtert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESC=S(=O)(c1ccccc1C(F)(F)F)N1c2ccccc2OCC1COCC(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(28)15-30-13-16-14-31-19-11-7-6-10-18(19)27(16)33(4,29)20-12-8-5-9-17(20)23(24,25)26/h5-12,16H,4,13-15H2,1-3H3
InChIKeyBTMRIEBPZRZATF-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (PubChem CID 143873997) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
PubChem CID143873997
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Nametert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESC=S(=O)(c1ccccc1C(F)(F)F)N1c2ccccc2OCC1COCC(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(28)15-30-13-16-14-31-19-11-7-6-10-18(19)27(16)33(4,29)20-12-8-5-9-17(20)23(24,25)26/h5-12,16H,4,13-15H2,1-3H3
InChIKeyBTMRIEBPZRZATF-UHFFFAOYSA-N
XLogP4.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (CID 143873997) is tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is C=S(=O)(c1ccccc1C(F)(F)F)N1c2ccccc2OCC1COCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The InChIKey is BTMRIEBPZRZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(28)15-30-13-16-14-31-19-11-7-6-10-18(19)27(16)33(4,29)20-12-8-5-9-17(20)23(24,25)26/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate has a molecular weight of 485.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[methylidene-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is sourced from PubChem (CID 143873997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).