(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol

C19H22ClNO5S — CID 25011136

IUPAC(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol
SMILESO=S1(=O)C[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO5S/c20-16-8-4-7-15(9-16)10-21-17(19(23)18(22)13-27(21,24)25)12-26-11-14-5-2-1-3-6-14/h1-9,17-19,22-23H,10-13H2/t17-,18-,19-/m1/s1
InChIKeyXVDLDZCSIGHZAE-GUDVDZBRSA-N
MW411.91 g/mol
LogP1.79
Rot. Bonds6

About (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol

(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol (PubChem CID 25011136) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol
PubChem CID25011136
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol
SMILESO=S1(=O)C[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO5S/c20-16-8-4-7-15(9-16)10-21-17(19(23)18(22)13-27(21,24)25)12-26-11-14-5-2-1-3-6-14/h1-9,17-19,22-23H,10-13H2/t17-,18-,19-/m1/s1
InChIKeyXVDLDZCSIGHZAE-GUDVDZBRSA-N
XLogP1.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-1-(3-chlorophenyl)-5-(phenylmethoxymethyl)piperazin-2-one;hydrochloride
CID 70156229
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CID 53253826
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
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CID 135009168
4-benzyl-3-(phenylmethoxymethyl)-1,4-thiazinane 1,1-dioxide
CID 53253656
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
2-[(3-chlorophenyl)methoxymethyl]azetidine
CID 115070958
(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
CID 131857515
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyacetic acid
CID 155437936
1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone
CID 5327390
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol?
The IUPAC name of (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol (CID 25011136) is (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol.
What is the SMILES notation for (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol?
The canonical SMILES for (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol is O=S1(=O)C[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)N1Cc1cccc(Cl)c1.
What is the InChIKey of (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol?
The InChIKey is XVDLDZCSIGHZAE-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c20-16-8-4-7-15(9-16)10-21-17(19(23)18(22)13-27(21,24)25)12-26-11-14-5-2-1-3-6-14/h1-9,17-19,22-23H,10-13H2/t17-,18-,19-/m1/s1.
What are the key properties of (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol?
(3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol has a molecular weight of 411.91 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3-(phenylmethoxymethyl)thiazinane-4,5-diol is sourced from PubChem (CID 25011136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).