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

C30H32N2O6S — CID 22041499

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

ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate (PubChem CID 22041499) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate
• PubChem CID: 22041499
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1ccc(OCCCn2c(=O)sc3cc(/C(=N/OC)c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C30H32N2O6S/c1-5-36-28(33)30(2,3)38-24-15-13-23(14-16-24)37-19-9-18-32-25-17-12-22(20-26(25)39-29(32)34)27(31-35-4)21-10-7-6-8-11-21/h6-8,10-17,20H,5,9,18-19H2,1-4H3/b31-27+
• InChIKey: YYEAIVDHIGGAJU-TVKQRKNISA-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 ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate (CID 22041499) is ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate.

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

The canonical SMILES for ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCCCn2c(=O)sc3cc(/C(=N/OC)c4ccccc4)ccc32)cc1.

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

The InChIKey is YYEAIVDHIGGAJU-TVKQRKNISA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-5-36-28(33)30(2,3)38-24-15-13-23(14-16-24)37-19-9-18-32-25-17-12-22(20-26(25)39-29(32)34)27(31-35-4)21-10-7-6-8-11-21/h6-8,10-17,20H,5,9,18-19H2,1-4H3/b31-27+.

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

ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]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 ethyl 2-[4-[3-[6-[(E)-N-methoxy-C-phenylcarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]propoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22041499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).