7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C35H41FN4O7S — CID 67292617

About 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292617) has the molecular formula C35H41FN4O7S and a molecular weight of 680.80 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 67292617
• Molecular Formula: C35H41FN4O7S
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.27
• IUPAC Name: 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: CCOc1ccc(O)c(C(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)c1
• InChI: InChI=1S/C35H41FN4O7S/c1-2-46-25-3-5-28(41)27(18-25)33(44)40-13-14-47-35(21-40)8-11-39(12-9-35)20-23-15-22(16-24(36)17-23)7-10-37-19-30(43)26-4-6-29(42)31-32(26)48-34(45)38-31/h3-6,15-18,30,37,41-43H,2,7-14,19-21H2,1H3,(H,38,45)/t30-/m0/s1
• InChIKey: FNTQVOXMCBXHEV-PMERELPUSA-N
• XLogP: 3.91
• TPSA: 147.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292617) is 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is CCOc1ccc(O)c(C(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)c1.

What is the InChIKey of 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is FNTQVOXMCBXHEV-PMERELPUSA-N. The full InChI is InChI=1S/C35H41FN4O7S/c1-2-46-25-3-5-28(41)27(18-25)33(44)40-13-14-47-35(21-40)8-11-39(12-9-35)20-23-15-22(16-24(36)17-23)7-10-37-19-30(43)26-4-6-29(42)31-32(26)48-34(45)38-31/h3-6,15-18,30,37,41-43H,2,7-14,19-21H2,1H3,(H,38,45)/t30-/m0/s1.

What are the key properties of 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 680.80 g/mol, XLogP of 3.91, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[3-[[4-(5-ethoxy-2-hydroxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).