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

C21H24N4O13S — CID 91381757

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2ccc(CC(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)cc2)c(O)s1
InChIInChI=1S/C21H24N4O13S/c22-18-24-15(16(31)39-18)21(37,38)17(32)23-8-3-1-7(2-4-8)5-19(33,34)25-20(35,36)6-9-10(26)12(28)14(30)13(29)11(9)27/h1-4,25-31,33-38H,5-6H2,(H2,22,24)(H,23,32)
InChIKeyJRGRLMAJMZSINU-UHFFFAOYSA-N
MW572.51 g/mol
LogP-2.61
Rot. Bonds9

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

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide (PubChem CID 91381757) has the molecular formula C21H24N4O13S and a molecular weight of 572.51 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide
PubChem CID91381757
Molecular FormulaC21H24N4O13S
Molecular Weight572.51 g/mol
Exact Mass572.11
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2ccc(CC(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)cc2)c(O)s1
InChIInChI=1S/C21H24N4O13S/c22-18-24-15(16(31)39-18)21(37,38)17(32)23-8-3-1-7(2-4-8)5-19(33,34)25-20(35,36)6-9-10(26)12(28)14(30)13(29)11(9)27/h1-4,25-31,33-38H,5-6H2,(H2,22,24)(H,23,32)
InChIKeyJRGRLMAJMZSINU-UHFFFAOYSA-N
XLogP-2.61
TPSA322.80 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 5-2.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide (CID 91381757) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide is Nc1nc(C(O)(O)C(=O)Nc2ccc(CC(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)cc2)c(O)s1.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide?
The InChIKey is JRGRLMAJMZSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O13S/c22-18-24-15(16(31)39-18)21(37,38)17(32)23-8-3-1-7(2-4-8)5-19(33,34)25-20(35,36)6-9-10(26)12(28)14(30)13(29)11(9)27/h1-4,25-31,33-38H,5-6H2,(H2,22,24)(H,23,32).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide has a molecular weight of 572.51 g/mol, XLogP of -2.61, 9 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 91381757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).