4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid

C31H28N2O5S2 — CID 68690510

About 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid

4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid (PubChem CID 68690510) has the molecular formula C31H28N2O5S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
• PubChem CID: 68690510
• Molecular Formula: C31H28N2O5S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCSc4nc5ccccc5s4)cc3)cccc21
• InChI: InChI=1S/C31H28N2O5S2/c34-28(35)9-4-16-33-20-23(19-29(36)37)30-22(5-3-7-26(30)33)13-10-21-11-14-24(15-12-21)38-17-18-39-31-32-25-6-1-2-8-27(25)40-31/h1-3,5-8,10-15,20H,4,9,16-19H2,(H,34,35)(H,36,37)
• InChIKey: VNWBXNFZOGYTQB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid (CID 68690510) is 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCSc4nc5ccccc5s4)cc3)cccc21.

What is the InChIKey of 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The InChIKey is VNWBXNFZOGYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S2/c34-28(35)9-4-16-33-20-23(19-29(36)37)30-22(5-3-7-26(30)33)13-10-21-11-14-24(15-12-21)38-17-18-39-31-32-25-6-1-2-8-27(25)40-31/h1-3,5-8,10-15,20H,4,9,16-19H2,(H,34,35)(H,36,37).

What are the key properties of 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid has a molecular weight of 572.71 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid is sourced from PubChem (CID 68690510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).