(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one

C13H13NOS — CID 15533131

IUPAC(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
SMILESC=C1SCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13NOS/c1-11-14(9-10-16-11)13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2/b8-7+
InChIKeySYPHMMGSIMFARS-BQYQJAHWSA-N
MW231.32 g/mol
LogP2.75
Rot. Bonds2

About (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one

(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one (PubChem CID 15533131) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
PubChem CID15533131
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
SMILESC=C1SCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13NOS/c1-11-14(9-10-16-11)13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2/b8-7+
InChIKeySYPHMMGSIMFARS-BQYQJAHWSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 15533132
(E)-3-(furan-2-yl)-1-(2-methylidene-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 11310590
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 18284496
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
CID 97416089
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one (CID 15533131) is (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one is C=C1SCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one?
The InChIKey is SYPHMMGSIMFARS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NOS/c1-11-14(9-10-16-11)13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2/b8-7+.
What are the key properties of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one?
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one has a molecular weight of 231.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 15533131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).