2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid

C28H26FN2O6S2+ — CID 20739438

About 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 20739438) has the molecular formula C28H26FN2O6S2+ and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 20739438
• Molecular Formula: C28H26FN2O6S2+
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.12
• IUPAC Name: 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
• SMILES: CCC(/C=C1\Sc2ccc(F)cc2N1CC(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=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)/p+1
• InChIKey: BBSQFFQSBAISSZ-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 20739438) is 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid is CCC(/C=C1\Sc2ccc(F)cc2N1CC(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is BBSQFFQSBAISSZ-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?

2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 569.66 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5-fluoro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 20739438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).