bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide

C86H117F2I3N10O18S6 — CID 157197880

About bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide

bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide (PubChem CID 157197880) has the molecular formula C86H117F2I3N10O18S6 and a molecular weight of 2190.04 g/mol. Its IUPAC name is bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide.

Molecular Properties

• Compound Name: bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide
• PubChem CID: 157197880
• Molecular Formula: C86H117F2I3N10O18S6
• Molecular Weight: 2190.04 g/mol
• Exact Mass: 2188.40
• IUPAC Name: bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide
• 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.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.CC1(C)[C@@H]2CC[C@@]1(CS(=O)O)C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)O)C(=O)C2.I.II.O.O
• InChI: InChI=1S/2C33H40FN5O5S2.2C10H16O3S.I2.HI.2H2O/c2*1-20(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;2*1-9(2)7-3-4-10(9,6-14(12)13)8(11)5-7;1-2;;;/h2*3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);2*7H,3-6H2,1-2H3,(H,12,13);;1H;2*1H2/t2*27-;2*7-,10-;;;;/m0011..../s1
• InChIKey: NYAPJTTXDUPWBN-JKRYFSIGSA-N
• XLogP: 12.72
• TPSA: 433.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.04
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide?

The IUPAC name of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide (CID 157197880) is bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide.

What is the SMILES notation for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide?

The canonical SMILES for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide 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.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.CC1(C)[C@@H]2CC[C@@]1(CS(=O)O)C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)O)C(=O)C2.I.II.O.O.

What is the InChIKey of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide?

The InChIKey is NYAPJTTXDUPWBN-JKRYFSIGSA-N. The full InChI is InChI=1S/2C33H40FN5O5S2.2C10H16O3S.I2.HI.2H2O/c2*1-20(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;2*1-9(2)7-3-4-10(9,6-14(12)13)8(11)5-7;1-2;;;/h2*3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);2*7H,3-6H2,1-2H3,(H,12,13);;1H;2*1H2/t2*27-;2*7-,10-;;;;/m0011..../s1.

What are the key properties of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide?

bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide has a molecular weight of 2190.04 g/mol, XLogP of 12.72, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfinic acid);bis(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);molecular iodine;dihydrate;hydroiodide is sourced from PubChem (CID 157197880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).