3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C31H28N2O7S3 — CID 18721302

About 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 18721302) has the molecular formula C31H28N2O7S3 and a molecular weight of 636.77 g/mol. Its IUPAC name is 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 18721302
• Molecular Formula: C31H28N2O7S3
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.11
• IUPAC Name: 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)sc2ccc3ccccc3c21
• InChI: InChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39)
• InChIKey: RLAHNXDHWNJYOV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 18721302) is 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)sc2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is RLAHNXDHWNJYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39).

What are the key properties of 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 636.77 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 18721302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).