ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate

C14H19NO5S — CID 139066054

IUPACethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2OC)NCCS1(=O)=O
InChIInChI=1S/C14H19NO5S/c1-3-20-14(16)13-12(15-8-9-21(13,17)18)10-6-4-5-7-11(10)19-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLAVDHPRCZXKVAT-STQMWFEESA-N
MW313.38 g/mol
LogP0.69
Rot. Bonds4

About ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate

ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 139066054) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID139066054
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2OC)NCCS1(=O)=O
InChIInChI=1S/C14H19NO5S/c1-3-20-14(16)13-12(15-8-9-21(13,17)18)10-6-4-5-7-11(10)19-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLAVDHPRCZXKVAT-STQMWFEESA-N
XLogP0.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 139066054) is ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2OC)NCCS1(=O)=O.
What is the InChIKey of ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is LAVDHPRCZXKVAT-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-14(16)13-12(15-8-9-21(13,17)18)10-6-4-5-7-11(10)19-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(2-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 139066054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).