ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C19H17F3N2O5S2 — CID 2744699

IUPACethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H17F3N2O5S2/c1-3-28-18(25)17-16(11(2)29-24-17)14-8-30-15(23-14)10-31(26,27)9-12-5-4-6-13(7-12)19(20,21)22/h4-8H,3,9-10H2,1-2H3
InChIKeyOJAMSDIUCQNMAB-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.42
Rot. Bonds7

About ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 2744699) has the molecular formula C19H17F3N2O5S2 and a molecular weight of 474.48 g/mol. Its IUPAC name is ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID2744699
Molecular FormulaC19H17F3N2O5S2
Molecular Weight474.48 g/mol
Exact Mass474.05
IUPAC Nameethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H17F3N2O5S2/c1-3-28-18(25)17-16(11(2)29-24-17)14-8-30-15(23-14)10-31(26,27)9-12-5-4-6-13(7-12)19(20,21)22/h4-8H,3,9-10H2,1-2H3
InChIKeyOJAMSDIUCQNMAB-UHFFFAOYSA-N
XLogP4.42
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 2744699) is ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is OJAMSDIUCQNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5S2/c1-3-28-18(25)17-16(11(2)29-24-17)14-8-30-15(23-14)10-31(26,27)9-12-5-4-6-13(7-12)19(20,21)22/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2744699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).