3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C35H33N2O4S2+ — CID 72605394

About 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 72605394) has the molecular formula C35H33N2O4S2+ and a molecular weight of 609.79 g/mol. Its IUPAC name is 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72605394
• Molecular Formula: C35H33N2O4S2+
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.19
• IUPAC Name: 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C35H32N2O4S2/c1-3-25(22-35-36(2)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27)21-34-37(19-10-20-43(38,39)40)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3/p+1
• InChIKey: CDOTWVLTMTYRST-UHFFFAOYSA-O
• XLogP: 7.87
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 72605394) is 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.

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

The InChIKey is CDOTWVLTMTYRST-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H32N2O4S2/c1-3-25(22-35-36(2)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27)21-34-37(19-10-20-43(38,39)40)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3/p+1.

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

3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 609.79 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72605394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).