[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C20H17FN4O5S — CID 135858352

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17FN4O5S/c21-14-9-7-13(8-10-14)19-23-17(30-24-19)12-29-18(26)6-3-11-22-20-15-4-1-2-5-16(15)31(27,28)25-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,22,25)
InChIKeyFBNPQLOYYCYDTP-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.44
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135858352) has the molecular formula C20H17FN4O5S and a molecular weight of 444.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135858352
Molecular FormulaC20H17FN4O5S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17FN4O5S/c21-14-9-7-13(8-10-14)19-23-17(30-24-19)12-29-18(26)6-3-11-22-20-15-4-1-2-5-16(15)31(27,28)25-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,22,25)
InChIKeyFBNPQLOYYCYDTP-UHFFFAOYSA-N
XLogP2.44
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135569909
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135535565
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135920879
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
CID 143285462
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
CID 42412405
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135858352) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is FBNPQLOYYCYDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5S/c21-14-9-7-13(8-10-14)19-23-17(30-24-19)12-29-18(26)6-3-11-22-20-15-4-1-2-5-16(15)31(27,28)25-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,22,25).
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 444.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135858352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).