3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C23H25N2O8S4- — CID 23554186

About 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 23554186) has the molecular formula C23H25N2O8S4- and a molecular weight of 585.73 g/mol. Its IUPAC name is 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 23554186
• Molecular Formula: C23H25N2O8S4-
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.05
• IUPAC Name: 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CSc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1oc3ccc(SC)cc3[n+]1CCCS(=O)(=O)[O-])O2
• InChI: InChI=1S/C23H26N2O8S4/c1-34-16-5-7-20-18(13-16)24(9-3-11-36(26,27)28)22(32-20)15-23-25(10-4-12-37(29,30)31)19-14-17(35-2)6-8-21(19)33-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31)/p-1
• InChIKey: ZCAAHZDOZAIQAE-UHFFFAOYSA-M
• XLogP: 3.23
• TPSA: 143.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 23554186) is 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CSc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1oc3ccc(SC)cc3[n+]1CCCS(=O)(=O)[O-])O2.

What is the InChIKey of 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is ZCAAHZDOZAIQAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O8S4/c1-34-16-5-7-20-18(13-16)24(9-3-11-36(26,27)28)22(32-20)15-23-25(10-4-12-37(29,30)31)19-14-17(35-2)6-8-21(19)33-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31)/p-1.

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

3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 585.73 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23554186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).