3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole

C12H16N2O3S3 — CID 71997061

IUPAC3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C12H16N2O3S3/c1-8-11(9(2)17-14-8)6-18-4-10-5-19-12(13-10)7-20(3,15)16/h5H,4,6-7H2,1-3H3
InChIKeyNLGKWPINFLQQNM-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.73
Rot. Bonds6

About 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole (PubChem CID 71997061) has the molecular formula C12H16N2O3S3 and a molecular weight of 332.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole
PubChem CID71997061
Molecular FormulaC12H16N2O3S3
Molecular Weight332.47 g/mol
Exact Mass332.03
IUPAC Name3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C12H16N2O3S3/c1-8-11(9(2)17-14-8)6-18-4-10-5-19-12(13-10)7-20(3,15)16/h5H,4,6-7H2,1-3H3
InChIKeyNLGKWPINFLQQNM-UHFFFAOYSA-N
XLogP2.73
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole (CID 71997061) is 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSCc1csc(CS(C)(=O)=O)n1.
What is the InChIKey of 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole?
The InChIKey is NLGKWPINFLQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S3/c1-8-11(9(2)17-14-8)6-18-4-10-5-19-12(13-10)7-20(3,15)16/h5H,4,6-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole has a molecular weight of 332.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 71997061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).