7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C32H36N4O5S2 — CID 68557683

About 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 68557683) has the molecular formula C32H36N4O5S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 68557683
• Molecular Formula: C32H36N4O5S2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.21
• IUPAC Name: 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)C5CCC5)o4)s3)c2s1
• InChI: InChI=1S/C32H36N4O5S2/c37-26-12-11-25(29-28(26)36-31(39)43-29)27(38)19-34-16-14-23-9-10-24(42-23)18-33-15-13-22-17-35-30(41-22)32(40,21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-12,17,21,27,33-34,37-38,40H,4,7-8,13-16,18-19H2,(H,36,39)/t27-,32?/m0/s1
• InChIKey: ORRHITGXWPEMGO-BSXJZHEVSA-N
• XLogP: 4.58
• TPSA: 143.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
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-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 68557683) is 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)C5CCC5)o4)s3)c2s1.

What is the InChIKey of 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is ORRHITGXWPEMGO-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H36N4O5S2/c37-26-12-11-25(29-28(26)36-31(39)43-29)27(38)19-34-16-14-23-9-10-24(42-23)18-33-15-13-22-17-35-30(41-22)32(40,21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-12,17,21,27,33-34,37-38,40H,4,7-8,13-16,18-19H2,(H,36,39)/t27-,32?/m0/s1.

What are the key properties of 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 620.80 g/mol, XLogP of 4.58, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 68557683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).