[5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid

C21H20Cl2N2O6S4 — CID 58618931

About [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid

[5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid (PubChem CID 58618931) has the molecular formula C21H20Cl2N2O6S4 and a molecular weight of 595.57 g/mol. Its IUPAC name is [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid
• PubChem CID: 58618931
• Molecular Formula: C21H20Cl2N2O6S4
• Molecular Weight: 595.57 g/mol
• Exact Mass: 593.96
• IUPAC Name: [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid
• SMILES: CCC(=CC1Sc2ccc(Cl)cc2N1CS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CS(=O)(=O)O
• InChI: InChI=1S/C21H20Cl2N2O6S4/c1-2-13(7-20-24(11-34(26,27)28)16-9-14(22)3-5-18(16)32-20)8-21-25(12-35(29,30)31)17-10-15(23)4-6-19(17)33-21/h3-10,20H,2,11-12H2,1H3,(H,26,27,28)(H,29,30,31)
• InChIKey: CUPIEHXHNCHXSJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid?

The IUPAC name of [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid (CID 58618931) is [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid.

What is the SMILES notation for [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid?

The canonical SMILES for [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid is CCC(=CC1Sc2ccc(Cl)cc2N1CS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CS(=O)(=O)O.

What is the InChIKey of [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid?

The InChIKey is CUPIEHXHNCHXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O6S4/c1-2-13(7-20-24(11-34(26,27)28)16-9-14(22)3-5-18(16)32-20)8-21-25(12-35(29,30)31)17-10-15(23)4-6-19(17)33-21/h3-10,20H,2,11-12H2,1H3,(H,26,27,28)(H,29,30,31).

What are the key properties of [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid?

[5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid has a molecular weight of 595.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 58618931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).