4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C26H29N3O4S — CID 24900871

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 24900871) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 24900871
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4O)c3)c2s1
• InChI: InChI=1S/C26H29N3O4S/c30-21-7-2-1-6-19(21)11-13-27-15-18-5-3-4-17(14-18)10-12-28-16-23(32)20-8-9-22(31)24-25(20)34-26(33)29-24/h1-9,14,23,27-28,30-32H,10-13,15-16H2,(H,29,33)/t23-/m0/s1
• InChIKey: XPJHOPNYYGFTFU-QHCPKHFHSA-N
• XLogP: 3.20
• TPSA: 117.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 24900871) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4O)c3)c2s1.

What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is XPJHOPNYYGFTFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-21-7-2-1-6-19(21)11-13-27-15-18-5-3-4-17(14-18)10-12-28-16-23(32)20-8-9-22(31)24-25(20)34-26(33)29-24/h1-9,14,23,27-28,30-32H,10-13,15-16H2,(H,29,33)/t23-/m0/s1.

What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 479.60 g/mol, XLogP of 3.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).