2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid

C26H27N3O6S — CID 57110937

About 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid

2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid (PubChem CID 57110937) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid
• PubChem CID: 57110937
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid
• SMILES: Cc1c(CCON=CC(=O)O)c2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H27N3O6S/c1-16-18(11-12-34-27-14-24(30)31)19-13-17(9-10-21(19)29(16)25(32)35-26(2,3)4)33-15-23-28-20-7-5-6-8-22(20)36-23/h5-10,13-14H,11-12,15H2,1-4H3,(H,30,31)
• InChIKey: XDACJVNTKBMOOE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid?

The IUPAC name of 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid (CID 57110937) is 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid.

What is the SMILES notation for 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid?

The canonical SMILES for 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid is Cc1c(CCON=CC(=O)O)c2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid?

The InChIKey is XDACJVNTKBMOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-16-18(11-12-34-27-14-24(30)31)19-13-17(9-10-21(19)29(16)25(32)35-26(2,3)4)33-15-23-28-20-7-5-6-8-22(20)36-23/h5-10,13-14H,11-12,15H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid?

2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid has a molecular weight of 509.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid is sourced from PubChem (CID 57110937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).