2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide

C23H28N4O11S — CID 90686895

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
SMILESCOC(CNCC(O)(O)c1ccc(NC(=O)C(O)(O)c2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O11S/c1-9-13(15(29)17(31)16(30)14(9)28)12(38-2)7-25-8-22(34,35)10-3-5-11(6-4-10)26-20(33)23(36,37)18-19(32)39-21(24)27-18/h3-6,12,25,28-32,34-37H,7-8H2,1-2H3,(H2,24,27)(H,26,33)
InChIKeyAMAYZTIMKMPPFF-UHFFFAOYSA-N
MW568.56 g/mol
LogP-0.55
Rot. Bonds10

About 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide (PubChem CID 90686895) has the molecular formula C23H28N4O11S and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
PubChem CID90686895
Molecular FormulaC23H28N4O11S
Molecular Weight568.56 g/mol
Exact Mass568.15
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
SMILESCOC(CNCC(O)(O)c1ccc(NC(=O)C(O)(O)c2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O11S/c1-9-13(15(29)17(31)16(30)14(9)28)12(38-2)7-25-8-22(34,35)10-3-5-11(6-4-10)26-20(33)23(36,37)18-19(32)39-21(24)27-18/h3-6,12,25,28-32,34-37H,7-8H2,1-2H3,(H2,24,27)(H,26,33)
InChIKeyAMAYZTIMKMPPFF-UHFFFAOYSA-N
XLogP-0.55
TPSA271.34 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 5-0.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide (CID 90686895) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide is COC(CNCC(O)(O)c1ccc(NC(=O)C(O)(O)c2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide?
The InChIKey is AMAYZTIMKMPPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O11S/c1-9-13(15(29)17(31)16(30)14(9)28)12(38-2)7-25-8-22(34,35)10-3-5-11(6-4-10)26-20(33)23(36,37)18-19(32)39-21(24)27-18/h3-6,12,25,28-32,34-37H,7-8H2,1-2H3,(H2,24,27)(H,26,33).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide has a molecular weight of 568.56 g/mol, XLogP of -0.55, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90686895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).