[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate

C22H24N2O9S — CID 142391725

IUPAC[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCOC(O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C22H24N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21-22,27-30H,8H2,1-2H3
InChIKeyQJZAWMWHXUCQEY-UHFFFAOYSA-N
MW492.51 g/mol
LogP0.51
Rot. Bonds7

About [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate

[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 142391725) has the molecular formula C22H24N2O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID142391725
Molecular FormulaC22H24N2O9S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCOC(O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C22H24N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21-22,27-30H,8H2,1-2H3
InChIKeyQJZAWMWHXUCQEY-UHFFFAOYSA-N
XLogP0.51
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 142391725) is [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate is COC(O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1.
What is the InChIKey of [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is QJZAWMWHXUCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21-22,27-30H,8H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate?
[3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 492.51 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142391725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).