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

C21H24N4O8S — CID 91541909

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide (PubChem CID 91541909) has the molecular formula C21H24N4O8S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide
• PubChem CID: 91541909
• Molecular Formula: C21H24N4O8S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide
• SMILES: Nc1nc(CC(=O)Nc2ccc(CC(O)(O)NCCc3c(O)c(O)c(O)c(O)c3O)cc2)cs1
• InChI: InChI=1S/C21H24N4O8S/c22-20-25-12(9-34-20)7-14(26)24-11-3-1-10(2-4-11)8-21(32,33)23-6-5-13-15(27)17(29)19(31)18(30)16(13)28/h1-4,9,23,27-33H,5-8H2,(H2,22,25)(H,24,26)
• InChIKey: HCGVCKZEGQQMLN-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 221.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide (CID 91541909) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide is Nc1nc(CC(=O)Nc2ccc(CC(O)(O)NCCc3c(O)c(O)c(O)c(O)c3O)cc2)cs1.

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

The InChIKey is HCGVCKZEGQQMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O8S/c22-20-25-12(9-34-20)7-14(26)24-11-3-1-10(2-4-11)8-21(32,33)23-6-5-13-15(27)17(29)19(31)18(30)16(13)28/h1-4,9,23,27-33H,5-8H2,(H2,22,25)(H,24,26).

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide has a molecular weight of 492.51 g/mol, XLogP of 0.45, 9 rotatable bonds, 10 hydrogen bond donors, and 12 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-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 91541909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).