3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C24H25Cl2N2O3S3+ — CID 21327608

About 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 21327608) has the molecular formula C24H25Cl2N2O3S3+ and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 21327608
• Molecular Formula: C24H25Cl2N2O3S3+
• Molecular Weight: 556.58 g/mol
• Exact Mass: 555.04
• IUPAC Name: 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CC
• InChI: InChI=1S/C24H24Cl2N2O3S3/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3/p+1
• InChIKey: UHGYZMKSHUUFTA-UHFFFAOYSA-O
• XLogP: 7.04
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	7.04
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 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 21327608) is 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CC.

What is the InChIKey of 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is UHGYZMKSHUUFTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24Cl2N2O3S3/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3/p+1.

What are the key properties of 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 556.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).