(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole

C13H15NS2 — CID 134854628

IUPAC(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CSC(SC/C=C/c2ccccc2)=N1
InChIInChI=1S/C13H15NS2/c1-11-10-16-13(14-11)15-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m0/s1
InChIKeyWRHVZPWDUSFWBG-BWNDKRECSA-N
MW249.40 g/mol
LogP3.92
Rot. Bonds3

About (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole

(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole (PubChem CID 134854628) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole
PubChem CID134854628
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Name(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole
SMILESC[C@H]1CSC(SC/C=C/c2ccccc2)=N1
InChIInChI=1S/C13H15NS2/c1-11-10-16-13(14-11)15-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m0/s1
InChIKeyWRHVZPWDUSFWBG-BWNDKRECSA-N
XLogP3.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-Benzylthio-2-thiazoline
CID 275677
Thiazole, 4,5-dihydro-2-phenyl-
CID 200788
5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
Thiazole, 4,5-dihydro-2-(4-methylphenyl)-
CID 202678
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(phenylmethyl)-
CID 3040932
[Benzylsulfanyl(methylsulfanyl)methylidene]cyanamide
CID 14142246
3-Isothiocyanatopropylsulfinylmethylbenzene
CID 71699314
4-Isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
Thiazolium, 4,5-dihydro-3-methyl-2-phenyl-, iodide
CID 213651
Thiazole, 4,5-dihydro-2-(3-methylphenyl)-
CID 3024542
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011
2-(Diethylamino)-4-phenyl-1,3-dithiol-1-ium
CID 911691

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole (CID 134854628) is (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole is C[C@H]1CSC(SC/C=C/c2ccccc2)=N1.
What is the InChIKey of (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole?
The InChIKey is WRHVZPWDUSFWBG-BWNDKRECSA-N. The full InChI is InChI=1S/C13H15NS2/c1-11-10-16-13(14-11)15-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole?
(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole has a molecular weight of 249.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 134854628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).