methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate

C13H15NO2S2 — CID 124881721

IUPACmethyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSC1=N[C@@H](C)CS1
InChIInChI=1S/C13H15NO2S2/c1-9-7-17-13(14-9)18-8-10-5-3-4-6-11(10)12(15)16-2/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyASVBLYUEOQXEGN-VIFPVBQESA-N
MW281.40 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate

methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 124881721) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID124881721
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Namemethyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSC1=N[C@@H](C)CS1
InChIInChI=1S/C13H15NO2S2/c1-9-7-17-13(14-9)18-8-10-5-3-4-6-11(10)12(15)16-2/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyASVBLYUEOQXEGN-VIFPVBQESA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
methyl 4-{[2-(methylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoate
CID 885625
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
CID 16196838
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
2-[[(4,5-Dihydro-2-thiazolyl)thio]methyl]benzoic acid
CID 2484170
4-[(Z)-2-(4,5-dihydrothiazol-2-yl)vinyl]isochromen-1-one
CID 6474289
3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one
CID 58370574
4-Fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one
CID 66722724
4-fluoro-3-[(2S)-1-methylsulfanylpropan-2-yl]imino-2-benzofuran-1-one
CID 67175688
Ethyl 2-(1,3-dithiolan-2-yl)benzoate
CID 10658626
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805187
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate (CID 124881721) is methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSC1=N[C@@H](C)CS1.
What is the InChIKey of methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is ASVBLYUEOQXEGN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9-7-17-13(14-9)18-8-10-5-3-4-6-11(10)12(15)16-2/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate?
methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 281.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 124881721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).