ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate

C19H13F3N4O5S2 — CID 135461096

IUPACethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2nc(O)c(C3=c4cc(OC(F)(F)F)ccc4=NC3=O)s2)n1
InChIInChI=1S/C19H13F3N4O5S2/c1-2-30-12(27)5-8-7-32-17(23-8)26-18-25-16(29)14(33-18)13-10-6-9(31-19(20,21)22)3-4-11(10)24-15(13)28/h3-4,6-7,29H,2,5H2,1H3,(H,23,25,26)
InChIKeyLHJYNPJQXHTKOF-UHFFFAOYSA-N
MW498.46 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 135461096) has the molecular formula C19H13F3N4O5S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID135461096
Molecular FormulaC19H13F3N4O5S2
Molecular Weight498.46 g/mol
Exact Mass498.03
IUPAC Nameethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2nc(O)c(C3=c4cc(OC(F)(F)F)ccc4=NC3=O)s2)n1
InChIInChI=1S/C19H13F3N4O5S2/c1-2-30-12(27)5-8-7-32-17(23-8)26-18-25-16(29)14(33-18)13-10-6-9(31-19(20,21)22)3-4-11(10)24-15(13)28/h3-4,6-7,29H,2,5H2,1H3,(H,23,25,26)
InChIKeyLHJYNPJQXHTKOF-UHFFFAOYSA-N
XLogP2.41
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate (CID 135461096) is ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2nc(O)c(C3=c4cc(OC(F)(F)F)ccc4=NC3=O)s2)n1.
What is the InChIKey of ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LHJYNPJQXHTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5S2/c1-2-30-12(27)5-8-7-32-17(23-8)26-18-25-16(29)14(33-18)13-10-6-9(31-19(20,21)22)3-4-11(10)24-15(13)28/h3-4,6-7,29H,2,5H2,1H3,(H,23,25,26).
What are the key properties of ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 498.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-hydroxy-5-[2-oxo-5-(trifluoromethoxy)indol-3-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).