3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide

C57H67Br3N10O26S4 — CID 159150665

IUPAC3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide
SMILESCOC(=O)c1nc(Br)ccc1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)ccc1O.COC(=O)c1ncccc1O.O=C(O)c1ncccc1O.O=S1(=O)CCCCN1
InChIInChI=1S/2C11H13BrN2O5S.C11H14N2O5S.C7H6BrNO3.C7H7NO3.C6H5NO3.C4H9NO2S/c2*1-19-11(16)9-10(15)7(12)6-8(13-9)14-4-2-3-5-20(14,17)18;1-18-11(15)10-8(14)4-5-9(12-10)13-6-2-3-7-19(13,16)17;1-12-7(11)6-4(10)2-3-5(8)9-6;1-11-7(10)6-5(9)3-2-4-8-6;8-4-2-1-3-7-5(4)6(9)10;6-8(7)4-2-1-3-5-8/h2*6,15H,2-5H2,1H3;4-5,14H,2-3,6-7H2,1H3;2-3,10H,1H3;2-4,9H,1H3;1-3,8H,(H,9,10);5H,1-4H2
InChIKeyKJFYRJLTKAYBRS-UHFFFAOYSA-N
MW1676.19 g/mol
LogP5.13
Rot. Bonds9

About 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide

3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide (PubChem CID 159150665) has the molecular formula C57H67Br3N10O26S4 and a molecular weight of 1676.19 g/mol. Its IUPAC name is 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide
PubChem CID159150665
Molecular FormulaC57H67Br3N10O26S4
Molecular Weight1676.19 g/mol
Exact Mass1672.07
IUPAC Name3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide
SMILESCOC(=O)c1nc(Br)ccc1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)ccc1O.COC(=O)c1ncccc1O.O=C(O)c1ncccc1O.O=S1(=O)CCCCN1
InChIInChI=1S/2C11H13BrN2O5S.C11H14N2O5S.C7H6BrNO3.C7H7NO3.C6H5NO3.C4H9NO2S/c2*1-19-11(16)9-10(15)7(12)6-8(13-9)14-4-2-3-5-20(14,17)18;1-18-11(15)10-8(14)4-5-9(12-10)13-6-2-3-7-19(13,16)17;1-12-7(11)6-4(10)2-3-5(8)9-6;1-11-7(10)6-5(9)3-2-4-8-6;8-4-2-1-3-7-5(4)6(9)10;6-8(7)4-2-1-3-5-8/h2*6,15H,2-5H2,1H3;4-5,14H,2-3,6-7H2,1H3;2-3,10H,1H3;2-4,9H,1H3;1-3,8H,(H,9,10);5H,1-4H2
InChIKeyKJFYRJLTKAYBRS-UHFFFAOYSA-N
XLogP5.13
TPSA525.83 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001676.19
LogP ≤ 55.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide?
The IUPAC name of 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide (CID 159150665) is 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide.
What is the SMILES notation for 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide?
The canonical SMILES for 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide is COC(=O)c1nc(Br)ccc1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O.COC(=O)c1nc(N2CCCCS2(=O)=O)ccc1O.COC(=O)c1ncccc1O.O=C(O)c1ncccc1O.O=S1(=O)CCCCN1.
What is the InChIKey of 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide?
The InChIKey is KJFYRJLTKAYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13BrN2O5S.C11H14N2O5S.C7H6BrNO3.C7H7NO3.C6H5NO3.C4H9NO2S/c2*1-19-11(16)9-10(15)7(12)6-8(13-9)14-4-2-3-5-20(14,17)18;1-18-11(15)10-8(14)4-5-9(12-10)13-6-2-3-7-19(13,16)17;1-12-7(11)6-4(10)2-3-5(8)9-6;1-11-7(10)6-5(9)3-2-4-8-6;8-4-2-1-3-7-5(4)6(9)10;6-8(7)4-2-1-3-5-8/h2*6,15H,2-5H2,1H3;4-5,14H,2-3,6-7H2,1H3;2-3,10H,1H3;2-4,9H,1H3;1-3,8H,(H,9,10);5H,1-4H2.
What are the key properties of 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide?
3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide has a molecular weight of 1676.19 g/mol, XLogP of 5.13, 9 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide is sourced from PubChem (CID 159150665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).