3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C25H22ClN2O7S3- — CID 58792475

About 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 58792475) has the molecular formula C25H22ClN2O7S3- and a molecular weight of 594.11 g/mol. Its IUPAC name is 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 58792475
• Molecular Formula: C25H22ClN2O7S3-
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.03
• IUPAC Name: 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClN2O7S3/c26-18-8-9-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-10-22(25)36-24/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34)/p-1
• InChIKey: DXGWYPSXSYRDHO-UHFFFAOYSA-M
• XLogP: 4.06
• TPSA: 130.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 58792475) is 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is DXGWYPSXSYRDHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23ClN2O7S3/c26-18-8-9-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-10-22(25)36-24/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34)/p-1.

What are the key properties of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 594.11 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58792475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).