2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid

C23H25N2O3S3+ — CID 54249752

About 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid

2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid (PubChem CID 54249752) has the molecular formula C23H25N2O3S3+ and a molecular weight of 473.67 g/mol. Its IUPAC name is 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
• PubChem CID: 54249752
• Molecular Formula: C23H25N2O3S3+
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.10
• IUPAC Name: 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
• SMILES: CCC(=Cc1sc2ccccc2[n+]1CCS(=O)(=O)O)C=C1Sc2ccccc2N1CC
• InChI: InChI=1S/C23H24N2O3S3/c1-3-17(15-22-24(4-2)18-9-5-7-11-20(18)29-22)16-23-25(13-14-31(26,27)28)19-10-6-8-12-21(19)30-23/h5-12,15-16H,3-4,13-14H2,1-2H3/p+1
• InChIKey: QVXLFNNCQAVCTC-UHFFFAOYSA-O
• XLogP: 5.34
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid (CID 54249752) is 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid?

The canonical SMILES for 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid is CCC(=Cc1sc2ccccc2[n+]1CCS(=O)(=O)O)C=C1Sc2ccccc2N1CC.

What is the InChIKey of 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid?

The InChIKey is QVXLFNNCQAVCTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O3S3/c1-3-17(15-22-24(4-2)18-9-5-7-11-20(18)29-22)16-23-25(13-14-31(26,27)28)19-10-6-8-12-21(19)30-23/h5-12,15-16H,3-4,13-14H2,1-2H3/p+1.

What are the key properties of 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid?

2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid has a molecular weight of 473.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid is sourced from PubChem (CID 54249752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).