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

C23H28N4O11S — CID 90905923

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

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide (PubChem CID 90905923) 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-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide
• PubChem CID: 90905923
• Molecular Formula: C23H28N4O11S
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide
• SMILES: COC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NC(O)(O)Cc1ccc(NC(=O)Cc2nc(N)sc2O)cc1
• InChI: InChI=1S/C23H28N4O11S/c1-9-14(16(30)18(32)17(31)15(9)29)19(38-2)23(36,37)27-22(34,35)8-10-3-5-11(6-4-10)25-13(28)7-12-20(33)39-21(24)26-12/h3-6,19,27,29-37H,7-8H2,1-2H3,(H2,24,26)(H,25,28)
• InChIKey: LXGMSKZBGSIFJJ-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 271.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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'}

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-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide?

The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide (CID 90905923) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide.

What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide?

The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide is COC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NC(O)(O)Cc1ccc(NC(=O)Cc2nc(N)sc2O)cc1.

What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide?

The InChIKey is LXGMSKZBGSIFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O11S/c1-9-14(16(30)18(32)17(31)15(9)29)19(38-2)23(36,37)27-22(34,35)8-10-3-5-11(6-4-10)25-13(28)7-12-20(33)39-21(24)26-12/h3-6,19,27,29-37H,7-8H2,1-2H3,(H2,24,26)(H,25,28).

What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide?

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide has a molecular weight of 568.56 g/mol, XLogP of -0.46, 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-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide is sourced from PubChem (CID 90905923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).