3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C21H19Cl2FN2O6S4 — CID 177425177

About 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 177425177) has the molecular formula C21H19Cl2FN2O6S4 and a molecular weight of 613.56 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 177425177
• Molecular Formula: C21H19Cl2FN2O6S4
• Molecular Weight: 613.56 g/mol
• Exact Mass: 611.95
• IUPAC Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCC[n+]1c(/C(F)=C2/Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H19Cl2FN2O6S4/c22-13-3-5-17-15(11-13)25(7-1-9-35(27,28)29)20(33-17)19(24)21-26(8-2-10-36(30,31)32)16-12-14(23)4-6-18(16)34-21/h3-6,11-12H,1-2,7-10H2,(H-,27,28,29,30,31,32)
• InChIKey: GKMPYVBRCFHJHP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 177425177) is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C(F)=C2/Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is GKMPYVBRCFHJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O6S4/c22-13-3-5-17-15(11-13)25(7-1-9-35(27,28)29)20(33-17)19(24)21-26(8-2-10-36(30,31)32)16-12-14(23)4-6-18(16)34-21/h3-6,11-12H,1-2,7-10H2,(H-,27,28,29,30,31,32).

What are the key properties of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 613.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177425177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).