ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate

C15H21NO2S — CID 142064966

IUPACethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate
SMILESCC.COC(=O)[C@@H]1CCSC(Cc2ccccc2)=N1
InChIInChI=1S/C13H15NO2S.C2H6/c1-16-13(15)11-7-8-17-12(14-11)9-10-5-3-2-4-6-10;1-2/h2-6,11H,7-9H2,1H3;1-2H3/t11-;/m0./s1
InChIKeyMWCZTCSTZVLIBW-MERQFXBCSA-N
MW279.41 g/mol
LogP3.33
Rot. Bonds3

About ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate

ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate (PubChem CID 142064966) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate
PubChem CID142064966
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate
SMILESCC.COC(=O)[C@@H]1CCSC(Cc2ccccc2)=N1
InChIInChI=1S/C13H15NO2S.C2H6/c1-16-13(15)11-7-8-17-12(14-11)9-10-5-3-2-4-6-10;1-2/h2-6,11H,7-9H2,1H3;1-2H3/t11-;/m0./s1
InChIKeyMWCZTCSTZVLIBW-MERQFXBCSA-N
XLogP3.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 25246412
methyl 2-benzylsulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 14041051
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
(4R)-2-benzyl-N-(3-piperidin-1-ylpropyl)-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 169004751
methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 73376092
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
2-benzyl-1,3-thiazol-4-one
CID 4520555

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate?
The IUPAC name of ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate (CID 142064966) is ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate.
What is the SMILES notation for ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate?
The canonical SMILES for ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate is CC.COC(=O)[C@@H]1CCSC(Cc2ccccc2)=N1.
What is the InChIKey of ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate?
The InChIKey is MWCZTCSTZVLIBW-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15NO2S.C2H6/c1-16-13(15)11-7-8-17-12(14-11)9-10-5-3-2-4-6-10;1-2/h2-6,11H,7-9H2,1H3;1-2H3/t11-;/m0./s1.
What are the key properties of ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate?
ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate has a molecular weight of 279.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 142064966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).