[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C17H18BrFN2O6S — CID 68586439

IUPAC[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(Br)ccc2F)CO1
InChIInChI=1S/C17H18BrFN2O6S/c1-26-6-11-4-9-7-28-14(21(15(22)23)16(24)25)20-17(9,8-27-11)12-5-10(18)2-3-13(12)19/h2-3,5,9,11H,4,6-8H2,1H3,(H,22,23)(H,24,25)/t9-,11+,17-/m0/s1
InChIKeyHESAQMDTCJKMEQ-JHXNIKBNSA-N
MW477.31 g/mol
LogP3.60
Rot. Bonds3

About [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 68586439) has the molecular formula C17H18BrFN2O6S and a molecular weight of 477.31 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID68586439
Molecular FormulaC17H18BrFN2O6S
Molecular Weight477.31 g/mol
Exact Mass476.01
IUPAC Name[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(Br)ccc2F)CO1
InChIInChI=1S/C17H18BrFN2O6S/c1-26-6-11-4-9-7-28-14(21(15(22)23)16(24)25)20-17(9,8-27-11)12-5-10(18)2-3-13(12)19/h2-3,5,9,11H,4,6-8H2,1H3,(H,22,23)(H,24,25)/t9-,11+,17-/m0/s1
InChIKeyHESAQMDTCJKMEQ-JHXNIKBNSA-N
XLogP3.60
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 68586439) is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is COC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(Br)ccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is HESAQMDTCJKMEQ-JHXNIKBNSA-N. The full InChI is InChI=1S/C17H18BrFN2O6S/c1-26-6-11-4-9-7-28-14(21(15(22)23)16(24)25)20-17(9,8-27-11)12-5-10(18)2-3-13(12)19/h2-3,5,9,11H,4,6-8H2,1H3,(H,22,23)(H,24,25)/t9-,11+,17-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 477.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 68586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).