3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

C22H20BrNO4S3 — CID 15009020

About 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (PubChem CID 15009020) has the molecular formula C22H20BrNO4S3 and a molecular weight of 538.51 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
• PubChem CID: 15009020
• Molecular Formula: C22H20BrNO4S3
• Molecular Weight: 538.51 g/mol
• Exact Mass: 536.97
• IUPAC Name: 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
• SMILES: O=C(O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2nc3ccc(Br)cc3s2)c1
• InChI: InChI=1S/C22H20BrNO4S3/c23-16-5-6-17-18(13-16)31-19(24-17)7-4-14-2-1-3-15(12-14)22(29-10-8-20(25)26)30-11-9-21(27)28/h1-7,12-13,22H,8-11H2,(H,25,26)(H,27,28)/b7-4+
• InChIKey: JLJFFFRBPAUBJA-QPJJXVBHSA-N
• XLogP: 6.64
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?

The IUPAC name of 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (CID 15009020) is 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2nc3ccc(Br)cc3s2)c1.

What is the InChIKey of 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?

The InChIKey is JLJFFFRBPAUBJA-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H20BrNO4S3/c23-16-5-6-17-18(13-16)31-19(24-17)7-4-14-2-1-3-15(12-14)22(29-10-8-20(25)26)30-11-9-21(27)28/h1-7,12-13,22H,8-11H2,(H,25,26)(H,27,28)/b7-4+.

What are the key properties of 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?

3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid has a molecular weight of 538.51 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 15009020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).