7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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

C31H34ClFN4O5S2 — CID 67292731

About 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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 67292731) has the molecular formula C31H34ClFN4O5S2 and a molecular weight of 661.22 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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: 67292731
• Molecular Formula: C31H34ClFN4O5S2
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.16
• IUPAC Name: 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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(c1ccc(Cl)s1)N1CCOC2(CCN(Cc3cc(F)cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
• InChI: InChI=1S/C31H34ClFN4O5S2/c32-26-4-3-25(43-26)29(40)37-11-12-42-31(18-37)6-9-36(10-7-31)17-20-13-19(14-21(33)15-20)5-8-34-16-24(39)22-1-2-23(38)27-28(22)44-30(41)35-27/h1-4,13-15,24,34,38-39H,5-12,16-18H2,(H,35,41)/t24-/m0/s1
• InChIKey: QNSBVWCELQLIMW-DEOSSOPVSA-N
• XLogP: 4.52
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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 67292731) is 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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(c1ccc(Cl)s1)N1CCOC2(CCN(Cc3cc(F)cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.

What is the InChIKey of 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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 QNSBVWCELQLIMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34ClFN4O5S2/c32-26-4-3-25(43-26)29(40)37-11-12-42-31(18-37)6-9-36(10-7-31)17-20-13-19(14-21(33)15-20)5-8-34-16-24(39)22-1-2-23(38)27-28(22)44-30(41)35-27/h1-4,13-15,24,34,38-39H,5-12,16-18H2,(H,35,41)/t24-/m0/s1.

What are the key properties of 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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 661.22 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[3-[[4-(5-chlorothiophene-2-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 67292731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).