8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine

C13H13BrF2N2OS — CID 154508638

IUPAC8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(Br)c(F)cc3F)CCOCC2CS1
InChIInChI=1S/C13H13BrF2N2OS/c14-9-3-8(10(15)4-11(9)16)13-1-2-19-5-7(13)6-20-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18)
InChIKeyZOVFXDLTXVKFFT-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.02
Rot. Bonds1

About 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine

8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine (PubChem CID 154508638) has the molecular formula C13H13BrF2N2OS and a molecular weight of 363.23 g/mol. Its IUPAC name is 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
PubChem CID154508638
Molecular FormulaC13H13BrF2N2OS
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(Br)c(F)cc3F)CCOCC2CS1
InChIInChI=1S/C13H13BrF2N2OS/c14-9-3-8(10(15)4-11(9)16)13-1-2-19-5-7(13)6-20-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18)
InChIKeyZOVFXDLTXVKFFT-UHFFFAOYSA-N
XLogP3.02
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine (CID 154508638) is 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine is NC1=NC2(c3cc(Br)c(F)cc3F)CCOCC2CS1.
What is the InChIKey of 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The InChIKey is ZOVFXDLTXVKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2OS/c14-9-3-8(10(15)4-11(9)16)13-1-2-19-5-7(13)6-20-12(17)18-13/h3-4,7H,1-2,5-6H2,(H2,17,18).
What are the key properties of 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine has a molecular weight of 363.23 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine is sourced from PubChem (CID 154508638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).