3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one

C16H11NO2S — CID 53402625

IUPAC3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one
SMILESO=C(C=Cc1ccccc1)n1c(=O)sc2ccccc21
InChIInChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H
InChIKeyXZUBSYKFYNBLIV-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.42
Rot. Bonds2

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

3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one (PubChem CID 53402625) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one
PubChem CID53402625
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one
SMILESO=C(C=Cc1ccccc1)n1c(=O)sc2ccccc21
InChIInChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H
InChIKeyXZUBSYKFYNBLIV-UHFFFAOYSA-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-benzoxazol-2-one
CID 54360408
2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
CID 640882
6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
CID 148622569
6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
CID 175086016
3-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzothiazol-2-one
CID 68588266
4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile
CID 102125739
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
1,4-diphenyl-3-[(E)-3-phenylprop-2-enoyl]imidazol-2-one
CID 53311379
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
CID 15533131
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one (CID 53402625) is 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one is O=C(C=Cc1ccccc1)n1c(=O)sc2ccccc21.
What is the InChIKey of 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one?
The InChIKey is XZUBSYKFYNBLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-11H.
What are the key properties of 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one?
3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-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 3-(3-phenylprop-2-enoyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 53402625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).