4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

C19H22ClN6OS+ — CID 7545167

IUPAC4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nnnn3-c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H21ClN6OS/c1-25(2)15-7-3-13(4-8-15)18-21-11-17(27-18)12-28-19-22-23-24-26(19)16-9-5-14(20)6-10-16/h3-10,17-18,21H,11-12H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyXWWFIGUYWMCLOX-QZTJIDSGSA-O
MW417.95 g/mol
LogP2.13
Rot. Bonds6

About 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (PubChem CID 7545167) has the molecular formula C19H22ClN6OS+ and a molecular weight of 417.95 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
PubChem CID7545167
Molecular FormulaC19H22ClN6OS+
Molecular Weight417.95 g/mol
Exact Mass417.13
IUPAC Name4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nnnn3-c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H21ClN6OS/c1-25(2)15-7-3-13(4-8-15)18-21-11-17(27-18)12-28-19-22-23-24-26(19)16-9-5-14(20)6-10-16/h3-10,17-18,21H,11-12H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyXWWFIGUYWMCLOX-QZTJIDSGSA-O
XLogP2.13
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7544468
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7545168
N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7561493
4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545910
N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
CID 7549331
4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 8894883
N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
CID 7228669
4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7546021
(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium
CID 7127704
4-[5-[(5-methyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 103136869
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (CID 7545167) is 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nnnn3-c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The InChIKey is XWWFIGUYWMCLOX-QZTJIDSGSA-O. The full InChI is InChI=1S/C19H21ClN6OS/c1-25(2)15-7-3-13(4-8-15)18-21-11-17(27-18)12-28-19-22-23-24-26(19)16-9-5-14(20)6-10-16/h3-10,17-18,21H,11-12H2,1-2H3/p+1/t17-,18-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline has a molecular weight of 417.95 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7545167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).