2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one

C16H11NO2S — CID 640882

IUPAC2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
SMILESO=C(/C=C/c1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-16(19)13-8-4-5-9-14(13)20-17/h1-11H/b11-10+
InChIKeyKENQFMOVXVKJFA-ZHACJKMWSA-N
MW281.34 g/mol
LogP3.42
Rot. Bonds2

About 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one

2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one (PubChem CID 640882) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
PubChem CID640882
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
SMILESO=C(/C=C/c1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-16(19)13-8-4-5-9-14(13)20-17/h1-11H/b11-10+
InChIKeyKENQFMOVXVKJFA-ZHACJKMWSA-N
XLogP3.42
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one
CID 53402625
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one (CID 640882) is 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one is O=C(/C=C/c1ccccc1)n1sc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one?
The InChIKey is KENQFMOVXVKJFA-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-16(19)13-8-4-5-9-14(13)20-17/h1-11H/b11-10+.
What are the key properties of 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one?
2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one has a molecular weight of 281.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 640882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).