7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C33H38FN5O5S2 — CID 76698021

About 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 76698021) has the molecular formula C33H38FN5O5S2 and a molecular weight of 667.83 g/mol. Its IUPAC name is 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 76698021
• Molecular Formula: C33H38FN5O5S2
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.23
• IUPAC Name: 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(c1csc(C2CC2)n1)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
• InChI: InChI=1S/C33H38FN5O5S2/c34-23-14-20(5-8-35-16-27(41)24-3-4-26(40)28-29(24)46-32(43)37-28)13-21(15-23)17-38-9-6-33(7-10-38)19-39(11-12-44-33)31(42)25-18-45-30(36-25)22-1-2-22/h3-4,13-15,18,22,27,35,40-41H,1-2,5-12,16-17,19H2,(H,37,43)
• InChIKey: YBCFVMDJWLJOTN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 131.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 76698021) is 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(c1csc(C2CC2)n1)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.

What is the InChIKey of 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is YBCFVMDJWLJOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O5S2/c34-23-14-20(5-8-35-16-27(41)24-3-4-26(40)28-29(24)46-32(43)37-28)13-21(15-23)17-38-9-6-33(7-10-38)19-39(11-12-44-33)31(42)25-18-45-30(36-25)22-1-2-22/h3-4,13-15,18,22,27,35,40-41H,1-2,5-12,16-17,19H2,(H,37,43).

What are the key properties of 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 667.83 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[3-[[4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 76698021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).