2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid

C25H20N3O4S2+ — CID 72611398

About 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid

2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid (PubChem CID 72611398) has the molecular formula C25H20N3O4S2+ and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid
• PubChem CID: 72611398
• Molecular Formula: C25H20N3O4S2+
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.09
• IUPAC Name: 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid
• SMILES: [C-]#[N+]c1ccc2c(c1)N(CCS(=O)(=O)O)C(=Cc1sc3ccc(-c4ccccc4)cc3[n+]1C)O2
• InChI: InChI=1S/C25H19N3O4S2/c1-26-19-9-10-22-20(15-19)28(12-13-34(29,30)31)24(32-22)16-25-27(2)21-14-18(8-11-23(21)33-25)17-6-4-3-5-7-17/h3-11,14-16H,12-13H2,2H3/p+1
• InChIKey: SZDCQHKZDGSOHA-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 75.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid (CID 72611398) is 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The canonical SMILES for 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid is [C-]#[N+]c1ccc2c(c1)N(CCS(=O)(=O)O)C(=Cc1sc3ccc(-c4ccccc4)cc3[n+]1C)O2.

What is the InChIKey of 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid?

The InChIKey is SZDCQHKZDGSOHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19N3O4S2/c1-26-19-9-10-22-20(15-19)28(12-13-34(29,30)31)24(32-22)16-25-27(2)21-14-18(8-11-23(21)33-25)17-6-4-3-5-7-17/h3-11,14-16H,12-13H2,2H3/p+1.

What are the key properties of 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid?

2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid has a molecular weight of 490.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 72611398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).