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

C21H24N4O7S — CID 91338886

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (PubChem CID 91338886) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
• PubChem CID: 91338886
• Molecular Formula: C21H24N4O7S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.14
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
• SMILES: Nc1nc(CC(=O)Nc2c(O)c(O)c(C(O)(O)CNCCc3ccccc3)c(O)c2O)cs1
• InChI: InChI=1S/C21H24N4O7S/c22-20-24-12(9-33-20)8-13(26)25-15-18(29)16(27)14(17(28)19(15)30)21(31,32)10-23-7-6-11-4-2-1-3-5-11/h1-5,9,23,27-32H,6-8,10H2,(H2,22,24)(H,25,26)
• InChIKey: MFVONUPPPJUYGO-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 201.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (CID 91338886) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is Nc1nc(CC(=O)Nc2c(O)c(O)c(C(O)(O)CNCCc3ccccc3)c(O)c2O)cs1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

The InChIKey is MFVONUPPPJUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c22-20-24-12(9-33-20)8-13(26)25-15-18(29)16(27)14(17(28)19(15)30)21(31,32)10-23-7-6-11-4-2-1-3-5-11/h1-5,9,23,27-32H,6-8,10H2,(H2,22,24)(H,25,26).

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide has a molecular weight of 476.51 g/mol, XLogP of 0.70, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[1,1-dihydroxy-2-(2-phenylethylamino)ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is sourced from PubChem (CID 91338886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).