methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate

C30H32N2O6S — CID 87906499

About methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate

methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate (PubChem CID 87906499) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate
• PubChem CID: 87906499
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate
• SMILES: CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCCCOc1cccc(OC(C)(C)C(=O)OC)c1
• InChI: InChI=1S/C30H32N2O6S/c1-30(2,28(33)35-3)38-24-14-10-13-23(20-24)37-18-9-8-17-32-25-16-15-22(19-26(25)39-29(32)34)27(31-36-4)21-11-6-5-7-12-21/h5-7,10-16,19-20H,8-9,17-18H2,1-4H3
• InChIKey: PVMHIANCNPFYIF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
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 methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate (CID 87906499) is methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate is CON=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCCCOc1cccc(OC(C)(C)C(=O)OC)c1.

What is the InChIKey of methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate?

The InChIKey is PVMHIANCNPFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-30(2,28(33)35-3)38-24-14-10-13-23(20-24)37-18-9-8-17-32-25-16-15-22(19-26(25)39-29(32)34)27(31-36-4)21-11-6-5-7-12-21/h5-7,10-16,19-20H,8-9,17-18H2,1-4H3.

What are the key properties of methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate?

methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate has a molecular weight of 548.66 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[6-(N-methoxy-C-phenylcarbonimidoyl)-2-oxo-1,3-benzothiazol-3-yl]butoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 87906499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).