4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C32H39N5O6S2 — CID 67292426

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

4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67292426) has the molecular formula C32H39N5O6S2 and a molecular weight of 653.83 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 67292426
• Molecular Formula: C32H39N5O6S2
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.23
• IUPAC Name: 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: Cc1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)cs1
• InChI: InChI=1S/C32H39N5O6S2/c1-21-34-25(19-44-21)30(40)37-15-17-43-32(20-37)9-12-36(13-10-32)14-16-42-23-4-2-22(3-5-23)8-11-33-18-27(39)24-6-7-26(38)28-29(24)45-31(41)35-28/h2-7,19,27,33,38-39H,8-18,20H2,1H3,(H,35,41)
• InChIKey: HVYSABZQYPKZEE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 140.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
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 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67292426) is 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

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

The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is Cc1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)cs1.

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

The InChIKey is HVYSABZQYPKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6S2/c1-21-34-25(19-44-21)30(40)37-15-17-43-32(20-37)9-12-36(13-10-32)14-16-42-23-4-2-22(3-5-23)8-11-33-18-27(39)24-6-7-26(38)28-29(24)45-31(41)35-28/h2-7,19,27,33,38-39H,8-18,20H2,1H3,(H,35,41).

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

4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 653.83 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).