[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol

C13H18BrN3O3S2 — CID 137067619

IUPAC[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESC/N=C1/N[C@@]2(c3nc(Br)cs3)COC(CO)(CO)C[C@H]2CS1
InChIInChI=1S/C13H18BrN3O3S2/c1-15-11-17-13(10-16-9(14)4-21-10)7-20-12(5-18,6-19)2-8(13)3-22-11/h4,8,18-19H,2-3,5-7H2,1H3,(H,15,17)/t8-,13-/m0/s1
InChIKeyLDSGZLRGRZDZDG-SDBXPKJASA-N
MW408.34 g/mol
LogP1.18
Rot. Bonds3

About [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol

[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (PubChem CID 137067619) has the molecular formula C13H18BrN3O3S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
PubChem CID137067619
Molecular FormulaC13H18BrN3O3S2
Molecular Weight408.34 g/mol
Exact Mass407.00
IUPAC Name[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESC/N=C1/N[C@@]2(c3nc(Br)cs3)COC(CO)(CO)C[C@H]2CS1
InChIInChI=1S/C13H18BrN3O3S2/c1-15-11-17-13(10-16-9(14)4-21-10)7-20-12(5-18,6-19)2-8(13)3-22-11/h4,8,18-19H,2-3,5-7H2,1H3,(H,15,17)/t8-,13-/m0/s1
InChIKeyLDSGZLRGRZDZDG-SDBXPKJASA-N
XLogP1.18
TPSA86.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[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,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The IUPAC name of [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (CID 137067619) is [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.
What is the SMILES notation for [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The canonical SMILES for [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is C/N=C1/N[C@@]2(c3nc(Br)cs3)COC(CO)(CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The InChIKey is LDSGZLRGRZDZDG-SDBXPKJASA-N. The full InChI is InChI=1S/C13H18BrN3O3S2/c1-15-11-17-13(10-16-9(14)4-21-10)7-20-12(5-18,6-19)2-8(13)3-22-11/h4,8,18-19H,2-3,5-7H2,1H3,(H,15,17)/t8-,13-/m0/s1.
What are the key properties of [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
[(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol has a molecular weight of 408.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-(hydroxymethyl)-2-methylimino-4,4a,5,8-tetrahydro-1H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is sourced from PubChem (CID 137067619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).