3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C36H33N3O4S2 — CID 20648368

About 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 20648368) has the molecular formula C36H33N3O4S2 and a molecular weight of 635.81 g/mol. Its IUPAC name is 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 20648368
• Molecular Formula: C36H33N3O4S2
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.19
• IUPAC Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCCC[n+]1c(/C=C2\Oc3ccc(-n4ccc5ccccc54)cc3N2CCCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C36H33N3O4S2/c1-2-3-19-39-32-23-28(26-10-5-4-6-11-26)14-17-34(32)44-36(39)25-35-38(20-9-22-45(40,41)42)31-24-29(15-16-33(31)43-35)37-21-18-27-12-7-8-13-30(27)37/h4-8,10-18,21,23-25H,2-3,9,19-20,22H2,1H3
• InChIKey: JTZAHEYECRBZDH-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 20648368) is 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCCC[n+]1c(/C=C2\Oc3ccc(-n4ccc5ccccc54)cc3N2CCCS(=O)(=O)[O-])sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is JTZAHEYECRBZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O4S2/c1-2-3-19-39-32-23-28(26-10-5-4-6-11-26)14-17-34(32)44-36(39)25-35-38(20-9-22-45(40,41)42)31-24-29(15-16-33(31)43-35)37-21-18-27-12-7-8-13-30(27)37/h4-8,10-18,21,23-25H,2-3,9,19-20,22H2,1H3.

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

3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 635.81 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).