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

C19H15N5O7S — CID 135535565

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N5O7S/c25-17(9-10-20-18-14-3-1-2-4-15(14)32(28,29)23-18)30-11-16-21-22-19(31-16)12-5-7-13(8-6-12)24(26)27/h1-8H,9-11H2,(H,20,23)
InChIKeyPXKGJYHHYMSEKP-UHFFFAOYSA-N
MW457.42 g/mol
LogP1.82
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135535565) has the molecular formula C19H15N5O7S and a molecular weight of 457.42 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135535565
Molecular FormulaC19H15N5O7S
Molecular Weight457.42 g/mol
Exact Mass457.07
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N5O7S/c25-17(9-10-20-18-14-3-1-2-4-15(14)32(28,29)23-18)30-11-16-21-22-19(31-16)12-5-7-13(8-6-12)24(26)27/h1-8H,9-11H2,(H,20,23)
InChIKeyPXKGJYHHYMSEKP-UHFFFAOYSA-N
XLogP1.82
TPSA166.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 7663974
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135858352
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
[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 naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135535565) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is PXKGJYHHYMSEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O7S/c25-17(9-10-20-18-14-3-1-2-4-15(14)32(28,29)23-18)30-11-16-21-22-19(31-16)12-5-7-13(8-6-12)24(26)27/h1-8H,9-11H2,(H,20,23).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 457.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135535565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).