ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate

C16H12F3N3O4S — CID 10960337

IUPACethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C16H12F3N3O4S/c1-2-26-14(24)6-10-9-5-8(3-4-11(9)27-21-10)22-13(23)7-12(16(17,18)19)20-15(22)25/h3-5,7H,2,6H2,1H3,(H,20,25)
InChIKeyLMBNELILKUAWEY-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate

ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate (PubChem CID 10960337) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate
PubChem CID10960337
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Nameethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C16H12F3N3O4S/c1-2-26-14(24)6-10-9-5-8(3-4-11(9)27-21-10)22-13(23)7-12(16(17,18)19)20-15(22)25/h3-5,7H,2,6H2,1H3,(H,20,25)
InChIKeyLMBNELILKUAWEY-UHFFFAOYSA-N
XLogP2.26
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate (CID 10960337) is ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate is CCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.
What is the InChIKey of ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate?
The InChIKey is LMBNELILKUAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c1-2-26-14(24)6-10-9-5-8(3-4-11(9)27-21-10)22-13(23)7-12(16(17,18)19)20-15(22)25/h3-5,7H,2,6H2,1H3,(H,20,25).
What are the key properties of ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate has a molecular weight of 399.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 10960337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).