7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

C37H41F7N4O9S2 — CID 172704268

About 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172704268) has the molecular formula C37H41F7N4O9S2 and a molecular weight of 882.87 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172704268
• Molecular Formula: C37H41F7N4O9S2
• Molecular Weight: 882.87 g/mol
• Exact Mass: 882.22
• IUPAC Name: 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1cc(C(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39FN4O5S2.2C2HF3O2/c1-2-25-16-23(19-44-25)31(41)38-11-12-43-33(20-38)6-9-37(10-7-33)18-22-13-21(14-24(34)15-22)5-8-35-17-28(40)26-3-4-27(39)29-30(26)45-32(42)36-29;2*3-2(4,5)1(6)7/h3-4,13-16,19,28,35,39-40H,2,5-12,17-18,20H2,1H3,(H,36,42);2*(H,6,7)/t28-;;/m0../s1
• InChIKey: DJHQBWYDTNBJDI-ZXVJYWQYSA-N
• XLogP: 5.70
• TPSA: 192.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	882.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (CID 172704268) is 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is CCc1cc(C(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DJHQBWYDTNBJDI-ZXVJYWQYSA-N. The full InChI is InChI=1S/C33H39FN4O5S2.2C2HF3O2/c1-2-25-16-23(19-44-25)31(41)38-11-12-43-33(20-38)6-9-37(10-7-33)18-22-13-21(14-24(34)15-22)5-8-35-17-28(40)26-3-4-27(39)29-30(26)45-32(42)36-29;2*3-2(4,5)1(6)7/h3-4,13-16,19,28,35,39-40H,2,5-12,17-18,20H2,1H3,(H,36,42);2*(H,6,7)/t28-;;/m0../s1.

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

7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 882.87 g/mol, XLogP of 5.70, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[3-[[4-(5-ethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).