7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C27H31N3O5S — CID 69158023

About 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69158023) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 69158023
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: COc1ccccc1CN(C)Cc1cccc(CCNC(O)C(O)c2ccc(O)c3[nH]c(=O)sc23)c1
• InChI: InChI=1S/C27H31N3O5S/c1-30(16-19-8-3-4-9-22(19)35-2)15-18-7-5-6-17(14-18)12-13-28-26(33)24(32)20-10-11-21(31)23-25(20)36-27(34)29-23/h3-11,14,24,26,28,31-33H,12-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: LKFZTNPXLYGROB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69158023) is 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

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

The canonical SMILES for 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is COc1ccccc1CN(C)Cc1cccc(CCNC(O)C(O)c2ccc(O)c3[nH]c(=O)sc23)c1.

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

The InChIKey is LKFZTNPXLYGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-30(16-19-8-3-4-9-22(19)35-2)15-18-7-5-6-17(14-18)12-13-28-26(33)24(32)20-10-11-21(31)23-25(20)36-27(34)29-23/h3-11,14,24,26,28,31-33H,12-13,15-16H2,1-2H3,(H,29,34).

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

7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 509.63 g/mol, XLogP of 3.12, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69158023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).