4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C24H27N2O3S3+ — CID 100957873

About 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 100957873) has the molecular formula C24H27N2O3S3+ and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 100957873
• Molecular Formula: C24H27N2O3S3+
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.12
• IUPAC Name: 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCN1C(=CC=C(C)c2sc3ccccc3[n+]2CCCCS(=O)(=O)O)Sc2ccccc21
• InChI: InChI=1S/C24H26N2O3S3/c1-3-25-19-10-4-6-12-21(19)30-23(25)15-14-18(2)24-26(16-8-9-17-32(27,28)29)20-11-5-7-13-22(20)31-24/h4-7,10-15H,3,8-9,16-17H2,1-2H3/p+1
• InChIKey: NBVVFTHCAKIJIL-UHFFFAOYSA-O
• XLogP: 5.73
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 100957873) is 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCN1C(=CC=C(C)c2sc3ccccc3[n+]2CCCCS(=O)(=O)O)Sc2ccccc21.

What is the InChIKey of 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is NBVVFTHCAKIJIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O3S3/c1-3-25-19-10-4-6-12-21(19)30-23(25)15-14-18(2)24-26(16-8-9-17-32(27,28)29)20-11-5-7-13-22(20)31-24/h4-7,10-15H,3,8-9,16-17H2,1-2H3/p+1.

What are the key properties of 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 487.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 100957873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).