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

C18H18N2O4S — CID 135870934

IUPACbenzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-19-18-15-9-4-5-10-16(15)25(22,23)20-18/h1-5,7-10H,6,11-13H2,(H,19,20)
InChIKeyBGFGDGQMGSFZEH-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.25
Rot. Bonds6

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

benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135870934) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135870934
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namebenzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-19-18-15-9-4-5-10-16(15)25(22,23)20-18/h1-5,7-10H,6,11-13H2,(H,19,20)
InChIKeyBGFGDGQMGSFZEH-UHFFFAOYSA-N
XLogP2.25
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135870934) is benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is BGFGDGQMGSFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-19-18-15-9-4-5-10-16(15)25(22,23)20-18/h1-5,7-10H,6,11-13H2,(H,19,20).
What are the key properties of benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 358.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135870934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).