3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C32H37N3O7S — CID 87884986

About 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 87884986) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 87884986
• Molecular Formula: C32H37N3O7S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: CON=C1CC=CC=C1Cc1ccc2c(c1)sc(=O)n2CCOc1ccc(CC(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H37N3O7S/c1-32(2,3)42-30(38)34(4)27(29(36)37)19-21-10-13-24(14-11-21)41-17-16-35-26-15-12-22(20-28(26)43-31(35)39)18-23-8-6-7-9-25(23)33-40-5/h6-8,10-15,20,27H,9,16-19H2,1-5H3,(H,36,37)
• InChIKey: PLQGPXAGZAPFHA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 119.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 87884986) is 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CON=C1CC=CC=C1Cc1ccc2c(c1)sc(=O)n2CCOc1ccc(CC(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is PLQGPXAGZAPFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-32(2,3)42-30(38)34(4)27(29(36)37)19-21-10-13-24(14-11-21)41-17-16-35-26-15-12-22(20-28(26)43-31(35)39)18-23-8-6-7-9-25(23)33-40-5/h6-8,10-15,20,27H,9,16-19H2,1-5H3,(H,36,37).

What are the key properties of 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 607.73 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[6-[(6-methoxyiminocyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 87884986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).