tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate

C21H25BrF3IN2O3S — CID 162558920

About tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate

tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate (PubChem CID 162558920) has the molecular formula C21H25BrF3IN2O3S and a molecular weight of 649.31 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate
• PubChem CID: 162558920
• Molecular Formula: C21H25BrF3IN2O3S
• Molecular Weight: 649.31 g/mol
• Exact Mass: 647.98
• IUPAC Name: tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate
• SMILES: C=Ic1ccc(Br)cc1C12CO[C@@H](C(F)(F)F)C[C@H]1CSC(N(C)C(=O)OC(C)(C)C)=N2
• InChI: InChI=1S/C21H25BrF3IN2O3S/c1-19(2,3)31-18(29)28(5)17-27-20(14-9-13(22)6-7-15(14)26-4)11-30-16(21(23,24)25)8-12(20)10-32-17/h6-7,9,12,16H,4,8,10-11H2,1-3,5H3/t12-,16+,20?/m0/s1
• InChIKey: ZZVATVCQMJFBBM-SBIWBLFTSA-N
• XLogP: 6.15
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.31
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate (CID 162558920) is tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate is C=Ic1ccc(Br)cc1C12CO[C@@H](C(F)(F)F)C[C@H]1CSC(N(C)C(=O)OC(C)(C)C)=N2.

What is the InChIKey of tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate?

The InChIKey is ZZVATVCQMJFBBM-SBIWBLFTSA-N. The full InChI is InChI=1S/C21H25BrF3IN2O3S/c1-19(2,3)31-18(29)28(5)17-27-20(14-9-13(22)6-7-15(14)26-4)11-30-16(21(23,24)25)8-12(20)10-32-17/h6-7,9,12,16H,4,8,10-11H2,1-3,5H3/t12-,16+,20?/m0/s1.

What are the key properties of tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate?

tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate has a molecular weight of 649.31 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 162558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).