3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C26H22N3O4S2+ — CID 123782022

About 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 123782022) has the molecular formula C26H22N3O4S2+ and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• PubChem CID: 123782022
• Molecular Formula: C26H22N3O4S2+
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.10
• IUPAC Name: 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• SMILES: N#CC(C=Cc1sc2ccccc2[n+]1CCC(=O)O)=CC=C1Sc2ccccc2N1CCOC=O
• InChI: InChI=1S/C26H21N3O4S2/c27-17-19(9-11-24-28(14-13-26(31)32)20-5-1-3-7-22(20)34-24)10-12-25-29(15-16-33-18-30)21-6-2-4-8-23(21)35-25/h1-12,18H,13-16H2/p+1
• InChIKey: VXIMJDPECWKIAJ-UHFFFAOYSA-O
• XLogP: 4.75
• TPSA: 94.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 123782022) is 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is N#CC(C=Cc1sc2ccccc2[n+]1CCC(=O)O)=CC=C1Sc2ccccc2N1CCOC=O.

What is the InChIKey of 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The InChIKey is VXIMJDPECWKIAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21N3O4S2/c27-17-19(9-11-24-28(14-13-26(31)32)20-5-1-3-7-22(20)34-24)10-12-25-29(15-16-33-18-30)21-6-2-4-8-23(21)35-25/h1-12,18H,13-16H2/p+1.

What are the key properties of 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 504.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 123782022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).