2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

C21H24N4O10S — CID 90706090

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNCCc3ccccc3)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O10S/c22-19-25-16(17(30)36-19)21(34,35)18(31)24-11-14(28)12(26)10(13(27)15(11)29)20(32,33)8-23-7-6-9-4-2-1-3-5-9/h1-5,23,26-30,32-35H,6-8H2,(H2,22,25)(H,24,31)
InChIKeyQCHNREBWKMOWPU-UHFFFAOYSA-N
MW524.51 g/mol
LogP-1.00
Rot. Bonds9

About 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (PubChem CID 90706090) has the molecular formula C21H24N4O10S and a molecular weight of 524.51 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
PubChem CID90706090
Molecular FormulaC21H24N4O10S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNCCc3ccccc3)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O10S/c22-19-25-16(17(30)36-19)21(34,35)18(31)24-11-14(28)12(26)10(13(27)15(11)29)20(32,33)8-23-7-6-9-4-2-1-3-5-9/h1-5,23,26-30,32-35H,6-8H2,(H2,22,25)(H,24,31)
InChIKeyQCHNREBWKMOWPU-UHFFFAOYSA-N
XLogP-1.00
TPSA262.11 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 5-1.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (CID 90706090) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-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-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is Nc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNCCc3ccccc3)c(O)c2O)c(O)s1.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The InChIKey is QCHNREBWKMOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O10S/c22-19-25-16(17(30)36-19)21(34,35)18(31)24-11-14(28)12(26)10(13(27)15(11)29)20(32,33)8-23-7-6-9-4-2-1-3-5-9/h1-5,23,26-30,32-35H,6-8H2,(H2,22,25)(H,24,31).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide has a molecular weight of 524.51 g/mol, XLogP of -1.00, 9 rotatable bonds, 12 hydrogen bond donors, and 14 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-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90706090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).