4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

C37H43F6N5O9S2 — CID 172846577

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172846577) has the molecular formula C37H43F6N5O9S2 and a molecular weight of 879.90 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172846577
• Molecular Formula: C37H43F6N5O9S2
• Molecular Weight: 879.90 g/mol
• Exact Mass: 879.24
• IUPAC Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H41N5O5S2.2C2HF3O2/c1-21(2)25-19-44-30(35-25)31(41)38-14-15-43-33(20-38)9-12-37(13-10-33)18-23-5-3-4-22(16-23)8-11-34-17-27(40)24-6-7-26(39)28-29(24)45-32(42)36-28;2*3-2(4,5)1(6)7/h3-7,16,19,21,27,34,39-40H,8-15,17-18,20H2,1-2H3,(H,36,42);2*(H,6,7)/t27-;;/m0../s1
• InChIKey: XMTCHSRZYAMYDW-LPCSYZHESA-N
• XLogP: 5.51
• TPSA: 205.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	879.90
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (CID 172846577) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is CC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is XMTCHSRZYAMYDW-LPCSYZHESA-N. The full InChI is InChI=1S/C33H41N5O5S2.2C2HF3O2/c1-21(2)25-19-44-30(35-25)31(41)38-14-15-43-33(20-38)9-12-37(13-10-33)18-23-5-3-4-22(16-23)8-11-34-17-27(40)24-6-7-26(39)28-29(24)45-32(42)36-28;2*3-2(4,5)1(6)7/h3-7,16,19,21,27,34,39-40H,8-15,17-18,20H2,1-2H3,(H,36,42);2*(H,6,7)/t27-;;/m0../s1.

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 879.90 g/mol, XLogP of 5.51, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172846577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).