methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate

C22H19N3O6S — CID 163418990

IUPACmethyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C22H19N3O6S/c1-30-22(27)15-7-9-17-19(13-15)32(28,29)25-20(24-17)18(26)10-8-16(21-23-11-12-31-21)14-5-3-2-4-6-14/h2-7,9,11-13,16H,8,10H2,1H3,(H,24,25)
InChIKeyPPUSWOUSRFXRHG-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.16
Rot. Bonds7

About methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate

methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate (PubChem CID 163418990) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
PubChem CID163418990
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Namemethyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C22H19N3O6S/c1-30-22(27)15-7-9-17-19(13-15)32(28,29)25-20(24-17)18(26)10-8-16(21-23-11-12-31-21)14-5-3-2-4-6-14/h2-7,9,11-13,16H,8,10H2,1H3,(H,24,25)
InChIKeyPPUSWOUSRFXRHG-UHFFFAOYSA-N
XLogP3.16
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate with MolForge

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Related Compounds

3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 163980176
1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one
CID 163938538
3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 163885959
1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate
CID 163480450
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
CID 163853825
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one
CID 163473656
methyl 3-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 54763506
[5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane
CID 163790144
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013925
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate?
The IUPAC name of methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate (CID 163418990) is methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate?
The canonical SMILES for methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.
What is the InChIKey of methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate?
The InChIKey is PPUSWOUSRFXRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-30-22(27)15-7-9-17-19(13-15)32(28,29)25-20(24-17)18(26)10-8-16(21-23-11-12-31-21)14-5-3-2-4-6-14/h2-7,9,11-13,16H,8,10H2,1H3,(H,24,25).
What are the key properties of methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate?
methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate is sourced from PubChem (CID 163418990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).