[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C19H17BrN2O5S — CID 135550922

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O5S/c20-14-9-7-13(8-10-14)16(23)12-27-18(24)6-3-11-21-19-15-4-1-2-5-17(15)28(25,26)22-19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22)
InChIKeyBTGVONWTXXIPJG-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.69
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135550922) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135550922
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O5S/c20-14-9-7-13(8-10-14)16(23)12-27-18(24)6-3-11-21-19-15-4-1-2-5-17(15)28(25,26)22-19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22)
InChIKeyBTGVONWTXXIPJG-UHFFFAOYSA-N
XLogP2.69
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135550922) is [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is BTGVONWTXXIPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c20-14-9-7-13(8-10-14)16(23)12-27-18(24)6-3-11-21-19-15-4-1-2-5-17(15)28(25,26)22-19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 465.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).