3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C22H17FN2O6S3 — CID 20600329

About 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 20600329) has the molecular formula C22H17FN2O6S3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 20600329
• Molecular Formula: C22H17FN2O6S3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.02
• IUPAC Name: 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: O=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
• InChI: InChI=1S/C22H17FN2O6S3/c23-13-2-4-17-15(10-13)25(12-21(26)27)20(32-17)11-19-24(7-1-9-34(28,29)30)22-14-6-8-31-16(14)3-5-18(22)33-19/h2-6,8,10-11H,1,7,9,12H2,(H-,26,27,28,29,30)
• InChIKey: ZHOIHINLSHEVJN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 114.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.00
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)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 20600329) is 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is O=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21.

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

The InChIKey is ZHOIHINLSHEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O6S3/c23-13-2-4-17-15(10-13)25(12-21(26)27)20(32-17)11-19-24(7-1-9-34(28,29)30)22-14-6-8-31-16(14)3-5-18(22)33-19/h2-6,8,10-11H,1,7,9,12H2,(H-,26,27,28,29,30).

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

3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 520.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).