methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate

C14H13F3N2O4S2 — CID 2809821

IUPACmethyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)sc1C
InChIInChI=1S/C14H13F3N2O4S2/c1-8-11(7-12(20)23-2)18-13(24-8)19-25(21,22)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyRCJXDALMFGGTFN-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2809821) has the molecular formula C14H13F3N2O4S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2809821
Molecular FormulaC14H13F3N2O4S2
Molecular Weight394.40 g/mol
Exact Mass394.03
IUPAC Namemethyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)sc1C
InChIInChI=1S/C14H13F3N2O4S2/c1-8-11(7-12(20)23-2)18-13(24-8)19-25(21,22)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyRCJXDALMFGGTFN-UHFFFAOYSA-N
XLogP2.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 2809821) is methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)sc1C.
What is the InChIKey of methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is RCJXDALMFGGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S2/c1-8-11(7-12(20)23-2)18-13(24-8)19-25(21,22)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 394.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2809821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).