2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole

C12H16N2O2S4 — CID 71926177

IUPAC2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole
SMILESCCc1nc(CSCc2csc(CS(C)(=O)=O)n2)cs1
InChIInChI=1S/C12H16N2O2S4/c1-3-11-13-9(6-18-11)4-17-5-10-7-19-12(14-10)8-20(2,15)16/h6-7H,3-5,8H2,1-2H3
InChIKeyYXTBXOGJVLLFAF-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.14
Rot. Bonds7

About 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole

2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole (PubChem CID 71926177) has the molecular formula C12H16N2O2S4 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole
PubChem CID71926177
Molecular FormulaC12H16N2O2S4
Molecular Weight348.54 g/mol
Exact Mass348.01
IUPAC Name2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole
SMILESCCc1nc(CSCc2csc(CS(C)(=O)=O)n2)cs1
InChIInChI=1S/C12H16N2O2S4/c1-3-11-13-9(6-18-11)4-17-5-10-7-19-12(14-10)8-20(2,15)16/h6-7H,3-5,8H2,1-2H3
InChIKeyYXTBXOGJVLLFAF-UHFFFAOYSA-N
XLogP3.14
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole (CID 71926177) is 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole is CCc1nc(CSCc2csc(CS(C)(=O)=O)n2)cs1.
What is the InChIKey of 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is YXTBXOGJVLLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S4/c1-3-11-13-9(6-18-11)4-17-5-10-7-19-12(14-10)8-20(2,15)16/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole?
2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 348.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 71926177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).