3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

C28H25FN2O6S2 — CID 58716184

About 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 58716184) has the molecular formula C28H25FN2O6S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 58716184
• Molecular Formula: C28H25FN2O6S2
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.11
• IUPAC Name: 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(F)cc2N1CC(=O)O
• InChI: InChI=1S/C28H25FN2O6S2/c1-2-18(15-26-31(17-27(32)33)22-16-20(29)9-11-24(22)38-26)14-25-30(12-5-13-39(34,35)36)28-21-7-4-3-6-19(21)8-10-23(28)37-25/h3-4,6-11,14-16H,2,5,12-13,17H2,1H3,(H-,32,33,34,35,36)
• InChIKey: BBSQFFQSBAISSZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 114.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (CID 58716184) is 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(F)cc2N1CC(=O)O.

What is the InChIKey of 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is BBSQFFQSBAISSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6S2/c1-2-18(15-26-31(17-27(32)33)22-16-20(29)9-11-24(22)38-26)14-25-30(12-5-13-39(34,35)36)28-21-7-4-3-6-19(21)8-10-23(28)37-25/h3-4,6-11,14-16H,2,5,12-13,17H2,1H3,(H-,32,33,34,35,36).

What are the key properties of 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 568.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58716184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).