7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C32H33N3O4S — CID 69159083

About 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69159083) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 69159083
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc(CC(O)(O)NCCc3ccc(CNCC(c4ccccc4)c4ccccc4)cc3)c2s1
• InChI: InChI=1S/C32H33N3O4S/c36-28-16-15-26(30-29(28)35-31(37)40-30)19-32(38,39)34-18-17-22-11-13-23(14-12-22)20-33-21-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,27,33-34,36,38-39H,17-21H2,(H,35,37)
• InChIKey: INFFSDHIBRSQHU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69159083) is 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CC(O)(O)NCCc3ccc(CNCC(c4ccccc4)c4ccccc4)cc3)c2s1.

What is the InChIKey of 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is INFFSDHIBRSQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c36-28-16-15-26(30-29(28)35-31(37)40-30)19-32(38,39)34-18-17-22-11-13-23(14-12-22)20-33-21-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,27,33-34,36,38-39H,17-21H2,(H,35,37).

What are the key properties of 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 555.70 g/mol, XLogP of 4.23, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[4-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-2,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69159083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).