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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione

C37H42FN5O9S2 — CID 141252800

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione (PubChem CID 141252800) has the molecular formula C37H42FN5O9S2 and a molecular weight of 783.90 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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione.

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione
• PubChem CID: 141252800
• Molecular Formula: C37H42FN5O9S2
• Molecular Weight: 783.90 g/mol
• Exact Mass: 783.24
• 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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6c5S5(OC(=O)C=CC(=O)O5)C(=O)N6)c4)CC3)C2)cs1
• InChI: InChI=1S/C37H42FN5O9S2/c1-22(2)34-40-27(20-53-34)35(48)43-15-16-50-37(21-43)10-13-42(14-11-37)19-23-3-5-26(38)24(17-23)9-12-39-18-29(45)25-4-6-28(44)32-33(25)54(36(49)41-32)51-30(46)7-8-31(47)52-54/h3-8,17,20,22,29,39,44-45H,9-16,18-19,21H2,1-2H3,(H,41,49)/t29-/m0/s1
• InChIKey: KKTBPVLOYRVQIS-LJAQVGFWSA-N
• XLogP: 4.68
• TPSA: 179.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.90
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione?

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione (CID 141252800) 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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione.

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione?

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6c5S5(OC(=O)C=CC(=O)O5)C(=O)N6)c4)CC3)C2)cs1.

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione?

The InChIKey is KKTBPVLOYRVQIS-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H42FN5O9S2/c1-22(2)34-40-27(20-53-34)35(48)43-15-16-50-37(21-43)10-13-42(14-11-37)19-23-3-5-26(38)24(17-23)9-12-39-18-29(45)25-4-6-28(44)32-33(25)54(36(49)41-32)51-30(46)7-8-31(47)52-54/h3-8,17,20,22,29,39,44-45H,9-16,18-19,21H2,1-2H3,(H,41,49)/t29-/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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione?

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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione has a molecular weight of 783.90 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 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'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione is sourced from PubChem (CID 141252800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).