4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

C34H32N2O4S2 — CID 6454300

About 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (PubChem CID 6454300) has the molecular formula C34H32N2O4S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
• PubChem CID: 6454300
• Molecular Formula: C34H32N2O4S2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.18
• IUPAC Name: 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
• SMILES: CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-]
• InChI: InChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3
• InChIKey: UTWDDUSYMGRCJC-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (CID 6454300) is 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].

What is the InChIKey of 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The InChIKey is UTWDDUSYMGRCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3.

What are the key properties of 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate has a molecular weight of 596.77 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 6454300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).