methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate

C17H14F3N3O5S — CID 171984979

IUPACmethyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc2nc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)sc2c1
InChIInChI=1S/C17H14F3N3O5S/c1-8(14(25)27-3)28-9-4-5-10-11(6-9)29-15(21-10)23-13(24)7-12(17(18,19)20)22(2)16(23)26/h4-8H,1-3H3
InChIKeyALQIEOCJZJOWKA-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate

methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate (PubChem CID 171984979) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate
PubChem CID171984979
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC Namemethyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc2nc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)sc2c1
InChIInChI=1S/C17H14F3N3O5S/c1-8(14(25)27-3)28-9-4-5-10-11(6-9)29-15(21-10)23-13(24)7-12(17(18,19)20)22(2)16(23)26/h4-8H,1-3H3
InChIKeyALQIEOCJZJOWKA-UHFFFAOYSA-N
XLogP2.11
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate (CID 171984979) is methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate is COC(=O)C(C)Oc1ccc2nc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)sc2c1.
What is the InChIKey of methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate?
The InChIKey is ALQIEOCJZJOWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c1-8(14(25)27-3)28-9-4-5-10-11(6-9)29-15(21-10)23-13(24)7-12(17(18,19)20)22(2)16(23)26/h4-8H,1-3H3.
What are the key properties of methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate?
methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate has a molecular weight of 429.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzothiazol-6-yl]oxy]propanoate is sourced from PubChem (CID 171984979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).