3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

C21H15BrN4O3S — CID 6897953

IUPAC3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESN#CCCN(/N=C/c1ccc(-c2ccc(Br)cc2)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H15BrN4O3S/c22-16-8-6-15(7-9-16)19-11-10-17(29-19)14-24-26(13-3-12-23)21-18-4-1-2-5-20(18)30(27,28)25-21/h1-2,4-11,14H,3,13H2/b24-14+
InChIKeyCEEYLNIYTHSTBX-ZVHZXABRSA-N
MW483.35 g/mol
LogP4.41
Rot. Bonds5

About 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (PubChem CID 6897953) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
PubChem CID6897953
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC Name3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESN#CCCN(/N=C/c1ccc(-c2ccc(Br)cc2)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H15BrN4O3S/c22-16-8-6-15(7-9-16)19-11-10-17(29-19)14-24-26(13-3-12-23)21-18-4-1-2-5-20(18)30(27,28)25-21/h1-2,4-11,14H,3,13H2/b24-14+
InChIKeyCEEYLNIYTHSTBX-ZVHZXABRSA-N
XLogP4.41
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The IUPAC name of 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (CID 6897953) is 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is N#CCCN(/N=C/c1ccc(-c2ccc(Br)cc2)o1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The InChIKey is CEEYLNIYTHSTBX-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c22-16-8-6-15(7-9-16)19-11-10-17(29-19)14-24-26(13-3-12-23)21-18-4-1-2-5-20(18)30(27,28)25-21/h1-2,4-11,14H,3,13H2/b24-14+.
What are the key properties of 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile has a molecular weight of 483.35 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is sourced from PubChem (CID 6897953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).