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

C14H7F2IN2O2S — CID 157442639

IUPAC4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESO=C(O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C14H7F2IN2O2S/c15-10-4-7(17)2-1-6(10)3-8-9(14(20)21)5-11-13(12(8)16)18-19-22-11/h1-2,4-5H,3H2,(H,20,21)
InChIKeyDNSHJOIGPDXCIJ-UHFFFAOYSA-N
MW432.19 g/mol
LogP3.86
Rot. Bonds3

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

4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid (PubChem CID 157442639) has the molecular formula C14H7F2IN2O2S and a molecular weight of 432.19 g/mol. Its IUPAC name is 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid
PubChem CID157442639
Molecular FormulaC14H7F2IN2O2S
Molecular Weight432.19 g/mol
Exact Mass431.92
IUPAC Name4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESO=C(O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C14H7F2IN2O2S/c15-10-4-7(17)2-1-6(10)3-8-9(14(20)21)5-11-13(12(8)16)18-19-22-11/h1-2,4-5H,3H2,(H,20,21)
InChIKeyDNSHJOIGPDXCIJ-UHFFFAOYSA-N
XLogP3.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone
CID 152916690
2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 161448703
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
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271
1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
CID 148820622
2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
CID 149373928
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 148535878
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
2-bromo-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 58431460
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid?
The IUPAC name of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid (CID 157442639) is 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid?
The canonical SMILES for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid is O=C(O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid?
The InChIKey is DNSHJOIGPDXCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2IN2O2S/c15-10-4-7(17)2-1-6(10)3-8-9(14(20)21)5-11-13(12(8)16)18-19-22-11/h1-2,4-5H,3H2,(H,20,21).
What are the key properties of 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid?
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid has a molecular weight of 432.19 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid is sourced from PubChem (CID 157442639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).