7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid

C35H46FN5O9S3 — CID 50914910

About 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid (PubChem CID 50914910) has the molecular formula C35H46FN5O9S3 and a molecular weight of 795.98 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid
• PubChem CID: 50914910
• Molecular Formula: C35H46FN5O9S3
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.24
• IUPAC Name: 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=S(=O)(O)CCO
• InChI: InChI=1S/C33H40FN5O5S2.C2H6O4S/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;3-1-2-7(4,5)6/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);3H,1-2H2,(H,4,5,6)/t27-;/m0./s1
• InChIKey: QXUBPUCBPXQXAG-YCBFMBTMSA-N
• XLogP: 3.25
• TPSA: 205.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid?

The IUPAC name of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid (CID 50914910) is 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid.

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

The canonical SMILES for 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=S(=O)(O)CCO.

What is the InChIKey of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid?

The InChIKey is QXUBPUCBPXQXAG-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H40FN5O5S2.C2H6O4S/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;3-1-2-7(4,5)6/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);3H,1-2H2,(H,4,5,6)/t27-;/m0./s1.

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

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid has a molecular weight of 795.98 g/mol, XLogP of 3.25, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 50914910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).