3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C23H26N2O7S5 — CID 58601250

About 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 58601250) has the molecular formula C23H26N2O7S5 and a molecular weight of 602.80 g/mol. Its IUPAC name is 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 58601250
• Molecular Formula: C23H26N2O7S5
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.03
• IUPAC Name: 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: COc1cc2c(cc1SC)S/C(=C\c1sc3ccccc3[n+]1CCCS(=O)(=O)O)N2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C23H26N2O7S5/c1-32-18-13-17-20(14-21(18)33-2)35-23(25(17)10-6-12-37(29,30)31)15-22-24(9-5-11-36(26,27)28)16-7-3-4-8-19(16)34-22/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H-,26,27,28,29,30,31)
• InChIKey: DKGWGPDDIIVQLZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 58601250) is 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is COc1cc2c(cc1SC)S/C(=C\c1sc3ccccc3[n+]1CCCS(=O)(=O)O)N2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is DKGWGPDDIIVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S5/c1-32-18-13-17-20(14-21(18)33-2)35-23(25(17)10-6-12-37(29,30)31)15-22-24(9-5-11-36(26,27)28)16-7-3-4-8-19(16)34-22/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H-,26,27,28,29,30,31).

What are the key properties of 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 602.80 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).