methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate

C14H19NO4S — CID 3288684

IUPACmethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13(11-12-5-3-2-4-6-12)15-7-9-20(17,18)10-8-15/h2-6,13H,7-11H2,1H3
InChIKeyNZONWRGGRSQSHI-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate

methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate (PubChem CID 3288684) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
PubChem CID3288684
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13(11-12-5-3-2-4-6-12)15-7-9-20(17,18)10-8-15/h2-6,13H,7-11H2,1H3
InChIKeyNZONWRGGRSQSHI-UHFFFAOYSA-N
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate
CID 10843286
methyl 3-(3-methylphenyl)-2-morpholin-4-ylpropanoate
CID 25233392
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
CID 22094967
methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
CID 87899013
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate (CID 3288684) is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate?
The InChIKey is NZONWRGGRSQSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)13(11-12-5-3-2-4-6-12)15-7-9-20(17,18)10-8-15/h2-6,13H,7-11H2,1H3.
What are the key properties of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate?
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate has a molecular weight of 297.38 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 3288684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).