4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine

C17H20FN3O2S — CID 68711296

IUPAC4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine
SMILESCc1ccc(N2c3ccccc3N(CC=CCN)S2(O)O)c(F)c1
InChIInChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-3-2-6-16(17)20(24(21,22)23)11-5-4-10-19/h2-9,12,22-23H,10-11,19H2,1H3
InChIKeyFVGTVYQKGNBNBE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.19
Rot. Bonds4

About 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine

4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine (PubChem CID 68711296) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine
PubChem CID68711296
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine
SMILESCc1ccc(N2c3ccccc3N(CC=CCN)S2(O)O)c(F)c1
InChIInChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-3-2-6-16(17)20(24(21,22)23)11-5-4-10-19/h2-9,12,22-23H,10-11,19H2,1H3
InChIKeyFVGTVYQKGNBNBE-UHFFFAOYSA-N
XLogP4.19
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride
CID 68711859
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
2-(2-aminoethyl)-5-methylphenol
CID 55254754
1-(2-fluoro-4-methylphenyl)pyrrole
CID 19759552
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257
3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
CID 90985658
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)propan-1-ol
CID 55262273
4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68581728
(2Z)-5,5-bis(3-methylcarbazol-9-yl)penta-2,4-dien-1-amine
CID 166971974
[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methanamine
CID 82507073
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine?
The IUPAC name of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine (CID 68711296) is 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine.
What is the SMILES notation for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine?
The canonical SMILES for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine is Cc1ccc(N2c3ccccc3N(CC=CCN)S2(O)O)c(F)c1.
What is the InChIKey of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine?
The InChIKey is FVGTVYQKGNBNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-3-2-6-16(17)20(24(21,22)23)11-5-4-10-19/h2-9,12,22-23H,10-11,19H2,1H3.
What are the key properties of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine?
4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine has a molecular weight of 349.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]but-2-en-1-amine is sourced from PubChem (CID 68711296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).