[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol

C12H16BrN3O2S2 — CID 137067621

IUPAC[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESC/N=C1/N[C@@]2(c3nc(Br)cs3)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C12H16BrN3O2S2/c1-14-11-16-12(10-15-9(13)5-19-10)6-18-8(3-17)2-7(12)4-20-11/h5,7-8,17H,2-4,6H2,1H3,(H,14,16)/t7-,8+,12-/m0/s1
InChIKeyVNLPXWWUUWIKFS-SXMVTHIZSA-N
MW378.32 g/mol
LogP1.82
Rot. Bonds2

About [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol

[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol (PubChem CID 137067621) has the molecular formula C12H16BrN3O2S2 and a molecular weight of 378.32 g/mol. Its IUPAC name is [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol
PubChem CID137067621
Molecular FormulaC12H16BrN3O2S2
Molecular Weight378.32 g/mol
Exact Mass376.99
IUPAC Name[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESC/N=C1/N[C@@]2(c3nc(Br)cs3)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C12H16BrN3O2S2/c1-14-11-16-12(10-15-9(13)5-19-10)6-18-8(3-17)2-7(12)4-20-11/h5,7-8,17H,2-4,6H2,1H3,(H,14,16)/t7-,8+,12-/m0/s1
InChIKeyVNLPXWWUUWIKFS-SXMVTHIZSA-N
XLogP1.82
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The IUPAC name of [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol (CID 137067621) is [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol.
What is the SMILES notation for [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The canonical SMILES for [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol is C/N=C1/N[C@@]2(c3nc(Br)cs3)CO[C@@H](CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The InChIKey is VNLPXWWUUWIKFS-SXMVTHIZSA-N. The full InChI is InChI=1S/C12H16BrN3O2S2/c1-14-11-16-12(10-15-9(13)5-19-10)6-18-8(3-17)2-7(12)4-20-11/h5,7-8,17H,2-4,6H2,1H3,(H,14,16)/t7-,8+,12-/m0/s1.
What are the key properties of [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol?
[(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol has a molecular weight of 378.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-2-methylimino-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol is sourced from PubChem (CID 137067621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).