sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C25H23Cl2N2NaO6S4 — CID 44669696

About sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 44669696) has the molecular formula C25H23Cl2N2NaO6S4 and a molecular weight of 669.63 g/mol. Its IUPAC name is sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 44669696
• Molecular Formula: C25H23Cl2N2NaO6S4
• Molecular Weight: 669.63 g/mol
• Exact Mass: 667.97
• IUPAC Name: sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C2/C=C(c3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)[O-])CC2)Sc2ccc(Cl)cc21.[Na+]
• InChI: InChI=1S/C25H24Cl2N2O6S4.Na/c26-18-5-7-22-20(14-18)28(9-1-11-38(30,31)32)24(36-22)16-3-4-17(13-16)25-29(10-2-12-39(33,34)35)21-15-19(27)6-8-23(21)37-25;/h5-8,13-15H,1-4,9-12H2,(H-,30,31,32,33,34,35);/q;+1/p-1
• InChIKey: JYQGDTRMFOFCFM-UHFFFAOYSA-M
• XLogP: 2.37
• TPSA: 121.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 44669696) is sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C2/C=C(c3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)[O-])CC2)Sc2ccc(Cl)cc21.[Na+].

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

The InChIKey is JYQGDTRMFOFCFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24Cl2N2O6S4.Na/c26-18-5-7-22-20(14-18)28(9-1-11-38(30,31)32)24(36-22)16-3-4-17(13-16)25-29(10-2-12-39(33,34)35)21-15-19(27)6-8-23(21)37-25;/h5-8,13-15H,1-4,9-12H2,(H-,30,31,32,33,34,35);/q;+1/p-1.

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

sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 669.63 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 44669696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).