2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate

C18H16N2O4S — CID 135498569

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16N2O4S/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-19-18-15-8-4-5-9-16(15)25(22,23)20-18/h1-11H,12-13H2,(H,19,20)/b11-10+
InChIKeyMMVDGGONISHRNK-ZHACJKMWSA-N
MW356.40 g/mol
LogP1.98
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate (PubChem CID 135498569) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate
PubChem CID135498569
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16N2O4S/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-19-18-15-8-4-5-9-16(15)25(22,23)20-18/h1-11H,12-13H2,(H,19,20)/b11-10+
InChIKeyMMVDGGONISHRNK-ZHACJKMWSA-N
XLogP1.98
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.98
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 2-methylpropanoate
CID 135404021
2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]ethyl benzoate
CID 135402625
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 2-fluorobenzoate
CID 135462801
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl benzoate
CID 135442757
2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-(dimethylsulfamoyl)benzoate
CID 135450567
4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]butyl 3-phenylacrylate
CID 135427848
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl 3-phenylacrylate
CID 135433293
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate
CID 135466635
Benzyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135870934
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl azepan-1-ylacetate
CID 135417060
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl benzoate
CID 135470960
(2-Fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135555666

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate (CID 135498569) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is MMVDGGONISHRNK-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-19-18-15-8-4-5-9-16(15)25(22,23)20-18/h1-11H,12-13H2,(H,19,20)/b11-10+.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 135498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).