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

C23H28N4O10S — CID 90930774

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide (PubChem CID 90930774) has the molecular formula C23H28N4O10S and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
• PubChem CID: 90930774
• Molecular Formula: C23H28N4O10S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
• SMILES: COC(CNC(O)(O)Cc1ccc(NC(=O)C(O)(O)c2csc(N)n2)cc1)c1c(C)c(O)c(O)c(O)c1O
• InChI: InChI=1S/C23H28N4O10S/c1-10-15(17(29)19(31)18(30)16(10)28)13(37-2)8-25-22(33,34)7-11-3-5-12(6-4-11)26-20(32)23(35,36)14-9-38-21(24)27-14/h3-6,9,13,25,28-31,33-36H,7-8H2,1-2H3,(H2,24,27)(H,26,32)
• InChIKey: ROFCEAVPODWFFK-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 251.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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-1,3-thiazol-4-yl)-N-[4-[2,2-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-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide (CID 90930774) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-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-1,3-thiazol-4-yl)-N-[4-[2,2-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-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide is COC(CNC(O)(O)Cc1ccc(NC(=O)C(O)(O)c2csc(N)n2)cc1)c1c(C)c(O)c(O)c(O)c1O.

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

The InChIKey is ROFCEAVPODWFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O10S/c1-10-15(17(29)19(31)18(30)16(10)28)13(37-2)8-25-22(33,34)7-11-3-5-12(6-4-11)26-20(32)23(35,36)14-9-38-21(24)27-14/h3-6,9,13,25,28-31,33-36H,7-8H2,1-2H3,(H2,24,27)(H,26,32).

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide has a molecular weight of 552.56 g/mol, XLogP of -0.21, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).