[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate

C28H27FN4O6S — CID 171096509

IUPAC[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(OC(=O)c4ccccc4)ccc3S2(=O)=O)c1C
InChIInChI=1S/C28H27FN4O6S/c1-16-10-12-21(29)24(17(16)2)18(3)25(26-30-31-28(35)39-26)33-15-32(4)22-14-20(11-13-23(22)40(33,36)37)38-27(34)19-8-6-5-7-9-19/h5-14,18,25H,15H2,1-4H3,(H,31,35)/t18-,25+/m1/s1
InChIKeyTZJFTIIYZPHNNB-CJAUYULYSA-N
MW566.61 g/mol
LogP4.28
Rot. Bonds6

About [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate

[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate (PubChem CID 171096509) has the molecular formula C28H27FN4O6S and a molecular weight of 566.61 g/mol. Its IUPAC name is [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate.

Molecular Properties

Compound Name[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
PubChem CID171096509
Molecular FormulaC28H27FN4O6S
Molecular Weight566.61 g/mol
Exact Mass566.16
IUPAC Name[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(OC(=O)c4ccccc4)ccc3S2(=O)=O)c1C
InChIInChI=1S/C28H27FN4O6S/c1-16-10-12-21(29)24(17(16)2)18(3)25(26-30-31-28(35)39-26)33-15-32(4)22-14-20(11-13-23(22)40(33,36)37)38-27(34)19-8-6-5-7-9-19/h5-14,18,25H,15H2,1-4H3,(H,31,35)/t18-,25+/m1/s1
InChIKeyTZJFTIIYZPHNNB-CJAUYULYSA-N
XLogP4.28
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate?
The IUPAC name of [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate (CID 171096509) is [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate.
What is the SMILES notation for [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate?
The canonical SMILES for [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate is Cc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(OC(=O)c4ccccc4)ccc3S2(=O)=O)c1C.
What is the InChIKey of [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate?
The InChIKey is TZJFTIIYZPHNNB-CJAUYULYSA-N. The full InChI is InChI=1S/C28H27FN4O6S/c1-16-10-12-21(29)24(17(16)2)18(3)25(26-30-31-28(35)39-26)33-15-32(4)22-14-20(11-13-23(22)40(33,36)37)38-27(34)19-8-6-5-7-9-19/h5-14,18,25H,15H2,1-4H3,(H,31,35)/t18-,25+/m1/s1.
What are the key properties of [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate?
[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate has a molecular weight of 566.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate is sourced from PubChem (CID 171096509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).