3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C21H19Cl2N2O6S4+ — CID 59979989

About 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59979989) has the molecular formula C21H19Cl2N2O6S4+ and a molecular weight of 594.57 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59979989
• Molecular Formula: C21H19Cl2N2O6S4+
• Molecular Weight: 594.57 g/mol
• Exact Mass: 592.95
• IUPAC Name: 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)/C=C\C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H18Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h1,3-6,9,11-13H,2,7-8,10H2,(H-,26,27,28,29,30,31)/p+1/b9-1-
• InChIKey: UMWVZFDFRVLELX-OQYWKCLKSA-O
• XLogP: 5.09
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59979989) is 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)/C=C\C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is UMWVZFDFRVLELX-OQYWKCLKSA-O. The full InChI is InChI=1S/C21H18Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h1,3-6,9,11-13H,2,7-8,10H2,(H-,26,27,28,29,30,31)/p+1/b9-1-.

What are the key properties of 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 594.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59979989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).