3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C25H26ClN2O6S2+ — CID 59920617

About 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 59920617) has the molecular formula C25H26ClN2O6S2+ and a molecular weight of 550.08 g/mol. Its IUPAC name is 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• PubChem CID: 59920617
• Molecular Formula: C25H26ClN2O6S2+
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.09
• IUPAC Name: 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• SMILES: CCC(=Cc1sc2ccccc2[n+]1CCC(=O)O)/C=C1/Oc2ccc(Cl)cc2N1CCCSOOO
• InChI: InChI=1S/C25H25ClN2O6S2/c1-2-17(15-24-28(12-10-25(29)30)19-6-3-4-7-22(19)36-24)14-23-27(11-5-13-35-34-33-31)20-16-18(26)8-9-21(20)32-23/h3-4,6-9,14-16H,2,5,10-13H2,1H3,(H-,29,30,31)/p+1
• InChIKey: SAVYETCGYBPCKM-UHFFFAOYSA-O
• XLogP: 6.31
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 59920617) is 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is CCC(=Cc1sc2ccccc2[n+]1CCC(=O)O)/C=C1/Oc2ccc(Cl)cc2N1CCCSOOO.

What is the InChIKey of 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The InChIKey is SAVYETCGYBPCKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN2O6S2/c1-2-17(15-24-28(12-10-25(29)30)19-6-3-4-7-22(19)36-24)14-23-27(11-5-13-35-34-33-31)20-16-18(26)8-9-21(20)32-23/h3-4,6-9,14-16H,2,5,10-13H2,1H3,(H-,29,30,31)/p+1.

What are the key properties of 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 550.08 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 59920617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).