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

C19H18N2O5S — CID 135463405

IUPACphenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5S/c22-16(14-7-2-1-3-8-14)13-26-18(23)11-6-12-20-19-15-9-4-5-10-17(15)27(24,25)21-19/h1-5,7-10H,6,11-13H2,(H,20,21)
InChIKeyHAPRLBHFIHOWED-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.93
Rot. Bonds7

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

phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135463405) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Namephenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135463405
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namephenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5S/c22-16(14-7-2-1-3-8-14)13-26-18(23)11-6-12-20-19-15-9-4-5-10-17(15)27(24,25)21-19/h1-5,7-10H,6,11-13H2,(H,20,21)
InChIKeyHAPRLBHFIHOWED-UHFFFAOYSA-N
XLogP1.93
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.93
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 phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135463405) is phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is HAPRLBHFIHOWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-16(14-7-2-1-3-8-14)13-26-18(23)11-6-12-20-19-15-9-4-5-10-17(15)27(24,25)21-19/h1-5,7-10H,6,11-13H2,(H,20,21).
What are the key properties of phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 386.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135463405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).