[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid

C14H15BrN2O3S — CID 66861638

IUPAC[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3cccc(Br)c3)CCOCC2CS1
InChIInChI=1S/C14H15BrN2O3S/c15-11-3-1-2-9(6-11)14-4-5-20-7-10(14)8-21-12(17-14)16-13(18)19/h1-3,6,10H,4-5,7-8H2,(H,16,17)(H,18,19)/t10?,14-/m1/s1
InChIKeyXOMKKZREIGJVAG-LNUXAPHWSA-N
MW371.26 g/mol
LogP3.05
Rot. Bonds1

About [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid

[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid (PubChem CID 66861638) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
PubChem CID66861638
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3cccc(Br)c3)CCOCC2CS1
InChIInChI=1S/C14H15BrN2O3S/c15-11-3-1-2-9(6-11)14-4-5-20-7-10(14)8-21-12(17-14)16-13(18)19/h1-3,6,10H,4-5,7-8H2,(H,16,17)(H,18,19)/t10?,14-/m1/s1
InChIKeyXOMKKZREIGJVAG-LNUXAPHWSA-N
XLogP3.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The IUPAC name of [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid (CID 66861638) is [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The canonical SMILES for [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid is O=C(O)NC1=N[C@@]2(c3cccc(Br)c3)CCOCC2CS1.
What is the InChIKey of [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The InChIKey is XOMKKZREIGJVAG-LNUXAPHWSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c15-11-3-1-2-9(6-11)14-4-5-20-7-10(14)8-21-12(17-14)16-13(18)19/h1-3,6,10H,4-5,7-8H2,(H,16,17)(H,18,19)/t10?,14-/m1/s1.
What are the key properties of [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid has a molecular weight of 371.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid is sourced from PubChem (CID 66861638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).