3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione

C14H15NO2S — CID 102164336

IUPAC3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione
SMILESC=C(C)[C@H](Cc1ccccc1)N1C(=O)CSC1=O
InChIInChI=1S/C14H15NO2S/c1-10(2)12(8-11-6-4-3-5-7-11)15-13(16)9-18-14(15)17/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyIMCXFNLHKRWSGY-LBPRGKRZSA-N
MW261.35 g/mol
LogP2.87
Rot. Bonds4

About 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione

3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 102164336) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione
PubChem CID102164336
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione
SMILESC=C(C)[C@H](Cc1ccccc1)N1C(=O)CSC1=O
InChIInChI=1S/C14H15NO2S/c1-10(2)12(8-11-6-4-3-5-7-11)15-13(16)9-18-14(15)17/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyIMCXFNLHKRWSGY-LBPRGKRZSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate
CID 7092094
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 102417431
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
3-ethyl-2-(1-phenylpropan-2-ylimino)-1,3-thiazolidin-4-one
CID 2840820
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione (CID 102164336) is 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione is C=C(C)[C@H](Cc1ccccc1)N1C(=O)CSC1=O.
What is the InChIKey of 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IMCXFNLHKRWSGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(2)12(8-11-6-4-3-5-7-11)15-13(16)9-18-14(15)17/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione?
3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 261.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 102164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).