(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one

C14H15NO3S — CID 122331683

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESCC1SCCN1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO3S/c1-10-15(6-7-19-10)14(16)5-3-11-2-4-12-13(8-11)18-9-17-12/h2-5,8,10H,6-7,9H2,1H3/b5-3+
InChIKeySJTWWZBZSZAYHF-HWKANZROSA-N
MW277.35 g/mol
LogP2.35
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one (PubChem CID 122331683) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
PubChem CID122331683
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESCC1SCCN1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO3S/c1-10-15(6-7-19-10)14(16)5-3-11-2-4-12-13(8-11)18-9-17-12/h2-5,8,10H,6-7,9H2,1H3/b5-3+
InChIKeySJTWWZBZSZAYHF-HWKANZROSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.35
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

(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 97449905
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one (CID 122331683) is (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one is CC1SCCN1C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The InChIKey is SJTWWZBZSZAYHF-HWKANZROSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-15(6-7-19-10)14(16)5-3-11-2-4-12-13(8-11)18-9-17-12/h2-5,8,10H,6-7,9H2,1H3/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one has a molecular weight of 277.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 122331683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).