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

C19H16N4O5S — CID 135583008

IUPAC(5-phenyl-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(-c2ccccc2)o1
InChIInChI=1S/C19H16N4O5S/c24-17(27-12-16-21-22-19(28-16)13-6-2-1-3-7-13)10-11-20-18-14-8-4-5-9-15(14)29(25,26)23-18/h1-9H,10-12H2,(H,20,23)
InChIKeyQOVDASAGALFIBK-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.91
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135583008) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135583008
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(5-phenyl-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(-c2ccccc2)o1
InChIInChI=1S/C19H16N4O5S/c24-17(27-12-16-21-22-19(28-16)13-6-2-1-3-7-13)10-11-20-18-14-8-4-5-9-15(14)29(25,26)23-18/h1-9H,10-12H2,(H,20,23)
InChIKeyQOVDASAGALFIBK-UHFFFAOYSA-N
XLogP1.91
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135583008) is (5-phenyl-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-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for (5-phenyl-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(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is QOVDASAGALFIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-17(27-12-16-21-22-19(28-16)13-6-2-1-3-7-13)10-11-20-18-14-8-4-5-9-15(14)29(25,26)23-18/h1-9H,10-12H2,(H,20,23).
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 412.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135583008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).