5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid

C36H34F6N4O9S2 — CID 87343109

About 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid

5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid (PubChem CID 87343109) has the molecular formula C36H34F6N4O9S2 and a molecular weight of 844.81 g/mol. Its IUPAC name is 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
• PubChem CID: 87343109
• Molecular Formula: C36H34F6N4O9S2
• Molecular Weight: 844.81 g/mol
• Exact Mass: 844.17
• IUPAC Name: 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4)CC3)C2)s1
• InChI: InChI=1S/C36H34F6N4O9S2/c37-35(38,39)31(50)54-23-5-4-22(28-27(23)44-33(52)57-28)24(55-32(51)36(40,41)42)17-43-11-8-20-2-1-3-21(16-20)18-45-12-9-34(10-13-45)19-46(14-15-53-34)29(47)25-6-7-26(56-25)30(48)49/h1-7,16,24,43H,8-15,17-19H2,(H,44,52)(H,48,49)
• InChIKey: DODLIGPLJPSJJG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 167.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid (CID 87343109) is 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4)CC3)C2)s1.

What is the InChIKey of 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The InChIKey is DODLIGPLJPSJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N4O9S2/c37-35(38,39)31(50)54-23-5-4-22(28-27(23)44-33(52)57-28)24(55-32(51)36(40,41)42)17-43-11-8-20-2-1-3-21(16-20)18-45-12-9-34(10-13-45)19-46(14-15-53-34)29(47)25-6-7-26(56-25)30(48)49/h1-7,16,24,43H,8-15,17-19H2,(H,44,52)(H,48,49).

What are the key properties of 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 844.81 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87343109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).