(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C17H15F3N4O5S2 — CID 43014578

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCc1cc(=O)n2nc(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C17H15F3N4O5S2/c1-10-7-14(25)24-16(22-10)30-13(23-24)9-29-15(26)5-6-21-31(27,28)12-4-2-3-11(8-12)17(18,19)20/h2-4,7-8,21H,5-6,9H2,1H3
InChIKeyQMZFCMKVLKEANX-UHFFFAOYSA-N
MW476.46 g/mol
LogP1.89
Rot. Bonds7

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 43014578) has the molecular formula C17H15F3N4O5S2 and a molecular weight of 476.46 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID43014578
Molecular FormulaC17H15F3N4O5S2
Molecular Weight476.46 g/mol
Exact Mass476.04
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCc1cc(=O)n2nc(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C17H15F3N4O5S2/c1-10-7-14(25)24-16(22-10)30-13(23-24)9-29-15(26)5-6-21-31(27,28)12-4-2-3-11(8-12)17(18,19)20/h2-4,7-8,21H,5-6,9H2,1H3
InChIKeyQMZFCMKVLKEANX-UHFFFAOYSA-N
XLogP1.89
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 43014578) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is Cc1cc(=O)n2nc(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is QMZFCMKVLKEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5S2/c1-10-7-14(25)24-16(22-10)30-13(23-24)9-29-15(26)5-6-21-31(27,28)12-4-2-3-11(8-12)17(18,19)20/h2-4,7-8,21H,5-6,9H2,1H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 476.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 43014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).