[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate

C19H24N2O11S — CID 5234259

IUPAC[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1nccs1
InChIInChI=1S/C19H24N2O11S/c1-9(22)28-8-14(29-10(2)23)15(30-11(3)24)16(31-12(4)25)17(32-13(5)26)18(27)21-19-20-6-7-33-19/h6-7,14-17H,8H2,1-5H3,(H,20,21,27)
InChIKeyHBRSTXUETIPCMB-UHFFFAOYSA-N
MW488.47 g/mol
LogP0.37
Rot. Bonds11

About [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate

[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate (PubChem CID 5234259) has the molecular formula C19H24N2O11S and a molecular weight of 488.47 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
PubChem CID5234259
Molecular FormulaC19H24N2O11S
Molecular Weight488.47 g/mol
Exact Mass488.11
IUPAC Name[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1nccs1
InChIInChI=1S/C19H24N2O11S/c1-9(22)28-8-14(29-10(2)23)15(30-11(3)24)16(31-12(4)25)17(32-13(5)26)18(27)21-19-20-6-7-33-19/h6-7,14-17H,8H2,1-5H3,(H,20,21,27)
InChIKeyHBRSTXUETIPCMB-UHFFFAOYSA-N
XLogP0.37
TPSA173.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
CID 98342150
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
CID 4529853
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate (CID 5234259) is [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1nccs1.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate?
The InChIKey is HBRSTXUETIPCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O11S/c1-9(22)28-8-14(29-10(2)23)15(30-11(3)24)16(31-12(4)25)17(32-13(5)26)18(27)21-19-20-6-7-33-19/h6-7,14-17H,8H2,1-5H3,(H,20,21,27).
What are the key properties of [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate has a molecular weight of 488.47 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate is sourced from PubChem (CID 5234259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).