2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H10F3N5OS2 — CID 24634171

IUPAC2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2s1
InChIInChI=1S/C13H10F3N5OS2/c1-2-9-20-21-10(22)5-7(18-12(21)24-9)6-23-11-17-4-3-8(19-11)13(14,15)16/h3-5H,2,6H2,1H3
InChIKeyDCHAKHWGNAAMEZ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.81
Rot. Bonds4

About 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 24634171) has the molecular formula C13H10F3N5OS2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID24634171
Molecular FormulaC13H10F3N5OS2
Molecular Weight373.39 g/mol
Exact Mass373.03
IUPAC Name2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2s1
InChIInChI=1S/C13H10F3N5OS2/c1-2-9-20-21-10(22)5-7(18-12(21)24-9)6-23-11-17-4-3-8(19-11)13(14,15)16/h3-5H,2,6H2,1H3
InChIKeyDCHAKHWGNAAMEZ-UHFFFAOYSA-N
XLogP2.81
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 24634171) is 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2s1.
What is the InChIKey of 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DCHAKHWGNAAMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5OS2/c1-2-9-20-21-10(22)5-7(18-12(21)24-9)6-23-11-17-4-3-8(19-11)13(14,15)16/h3-5H,2,6H2,1H3.
What are the key properties of 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 373.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 24634171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).