4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate

C31H18F4I2N2O4S2 — CID 159470111

About 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate

4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 159470111) has the molecular formula C31H18F4I2N2O4S2 and a molecular weight of 876.43 g/mol. Its IUPAC name is 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 159470111
• Molecular Formula: C31H18F4I2N2O4S2
• Molecular Weight: 876.43 g/mol
• Exact Mass: 875.87
• IUPAC Name: 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F.O=C(O)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F
• InChI: InChI=1S/C16H10F2INO2S.C15H8F2INO2S/c1-22-16(21)11-6-13-15(20-7-23-13)14(18)10(11)4-8-2-3-9(19)5-12(8)17;16-11-4-8(18)2-1-7(11)3-9-10(15(20)21)5-12-14(13(9)17)19-6-22-12/h2-3,5-7H,4H2,1H3;1-2,4-6H,3H2,(H,20,21)
• InChIKey: LVRRHMAYEULBJS-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.43
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate (CID 159470111) is 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F.O=C(O)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F.

What is the InChIKey of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is LVRRHMAYEULBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2INO2S.C15H8F2INO2S/c1-22-16(21)11-6-13-15(20-7-23-13)14(18)10(11)4-8-2-3-9(19)5-12(8)17;16-11-4-8(18)2-1-7(11)3-9-10(15(20)21)5-12-14(13(9)17)19-6-22-12/h2-3,5-7H,4H2,1H3;1-2,4-6H,3H2,(H,20,21).

What are the key properties of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate?

4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 876.43 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 159470111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).