4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid

C33H32N2O6S — CID 68690121

About 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68690121) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68690121
• Molecular Formula: C33H32N2O6S
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.20
• IUPAC Name: 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid
• SMILES: O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3nc4ccc(OCCCCOc5ccccc5)cc4s3)cccc12
• InChI: InChI=1S/C33H32N2O6S/c36-31(37)13-7-9-24-21-35(22-32(38)39)33-23(8-6-12-27(24)33)14-17-30-34-28-16-15-26(20-29(28)42-30)41-19-5-4-18-40-25-10-2-1-3-11-25/h1-3,6,8,10-12,14-17,20-21H,4-5,7,9,13,18-19,22H2,(H,36,37)(H,38,39)/b17-14+
• InChIKey: LJIQVVPMQWHAHR-SAPNQHFASA-N
• XLogP: 7.15
• TPSA: 110.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
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 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid (CID 68690121) is 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3nc4ccc(OCCCCOc5ccccc5)cc4s3)cccc12.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is LJIQVVPMQWHAHR-SAPNQHFASA-N. The full InChI is InChI=1S/C33H32N2O6S/c36-31(37)13-7-9-24-21-35(22-32(38)39)33-23(8-6-12-27(24)33)14-17-30-34-28-16-15-26(20-29(28)42-30)41-19-5-4-18-40-25-10-2-1-3-11-25/h1-3,6,8,10-12,14-17,20-21H,4-5,7,9,13,18-19,22H2,(H,36,37)(H,38,39)/b17-14+.

What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 584.69 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[(E)-2-[6-(4-phenoxybutoxy)-1,3-benzothiazol-2-yl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68690121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).