3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

C21H18FN2O4S3+ — CID 91008049

About 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 91008049) has the molecular formula C21H18FN2O4S3+ and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 91008049
• Molecular Formula: C21H18FN2O4S3+
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.04
• IUPAC Name: 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN1C(=C(F)c2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Sc2sccc21
• InChI: InChI=1S/C21H17FN2O4S3/c1-23-15-9-11-29-21(15)30-20(23)17(22)19-24(10-4-12-31(25,26)27)18-14-6-3-2-5-13(14)7-8-16(18)28-19/h2-3,5-9,11H,4,10,12H2,1H3/p+1
• InChIKey: LIEFSDHRLLQPJO-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (CID 91008049) is 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is CN1C(=C(F)c2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Sc2sccc21.

What is the InChIKey of 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is LIEFSDHRLLQPJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17FN2O4S3/c1-23-15-9-11-29-21(15)30-20(23)17(22)19-24(10-4-12-31(25,26)27)18-14-6-3-2-5-13(14)7-8-16(18)28-19/h2-3,5-9,11H,4,10,12H2,1H3/p+1.

What are the key properties of 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 477.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91008049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).