7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

C41H46F6N4O9S — CID 87728117

About 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87728117) has the molecular formula C41H46F6N4O9S and a molecular weight of 884.89 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]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-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87728117
• Molecular Formula: C41H46F6N4O9S
• Molecular Weight: 884.89 g/mol
• Exact Mass: 884.29
• IUPAC Name: 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H44N4O5S.2C2HF3O2/c1-41(21-19-29-22-39-35(46-29)37(45,27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-26-14-12-25(13-15-26)18-20-38-23-32(43)30-16-17-31(42)33-34(30)47-36(44)40-33;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-17,22,28,32,38,42-43,45H,3,6-7,10-11,18-21,23-24H2,1H3,(H,40,44);2*(H,6,7)/t32-,37-;;/m0../s1
• InChIKey: NPLNQNPWQPCUQA-HAGGLBONSA-N
• XLogP: 6.91
• TPSA: 209.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	884.89
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	7
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-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]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-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (CID 87728117) is 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]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-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]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-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NPLNQNPWQPCUQA-HAGGLBONSA-N. The full InChI is InChI=1S/C37H44N4O5S.2C2HF3O2/c1-41(21-19-29-22-39-35(46-29)37(45,27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-26-14-12-25(13-15-26)18-20-38-23-32(43)30-16-17-31(42)33-34(30)47-36(44)40-33;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-17,22,28,32,38,42-43,45H,3,6-7,10-11,18-21,23-24H2,1H3,(H,40,44);2*(H,6,7)/t32-,37-;;/m0../s1.

What are the key properties of 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?

7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 884.89 g/mol, XLogP of 6.91, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).