2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid

C23H28ClN3O5S2 — CID 69076400

About 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid

2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid (PubChem CID 69076400) has the molecular formula C23H28ClN3O5S2 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid
• PubChem CID: 69076400
• Molecular Formula: C23H28ClN3O5S2
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.12
• IUPAC Name: 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid
• SMILES: O=C(O)N(CCSCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1Cl
• InChI: InChI=1S/C23H28ClN3O5S2/c24-17-5-2-1-4-15(17)8-10-27(23(31)32)11-13-33-12-3-9-25-14-19(29)16-6-7-18(28)20-21(16)34-22(30)26-20/h1-2,4-7,19,25,28-29H,3,8-14H2,(H,26,30)(H,31,32)/t19-/m0/s1
• InChIKey: GQQXHINCTWRVEE-IBGZPJMESA-N
• XLogP: 3.92
• TPSA: 125.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid?

The IUPAC name of 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid (CID 69076400) is 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid.

What is the SMILES notation for 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid?

The canonical SMILES for 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid is O=C(O)N(CCSCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1Cl.

What is the InChIKey of 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid?

The InChIKey is GQQXHINCTWRVEE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClN3O5S2/c24-17-5-2-1-4-15(17)8-10-27(23(31)32)11-13-33-12-3-9-25-14-19(29)16-6-7-18(28)20-21(16)34-22(30)26-20/h1-2,4-7,19,25,28-29H,3,8-14H2,(H,26,30)(H,31,32)/t19-/m0/s1.

What are the key properties of 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid?

2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid has a molecular weight of 526.08 g/mol, XLogP of 3.92, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid is sourced from PubChem (CID 69076400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).