7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H13FN6OS2 — CID 2488770

IUPAC7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)nc2sccn12
InChIInChI=1S/C20H13FN6OS2/c21-15-5-1-2-6-16(15)27-18(13-4-3-7-22-11-13)24-25-20(27)30-12-14-10-17(28)26-8-9-29-19(26)23-14/h1-11H,12H2
InChIKeyZGDIXPJJTVLXBK-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.83
Rot. Bonds5

About 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2488770) has the molecular formula C20H13FN6OS2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2488770
Molecular FormulaC20H13FN6OS2
Molecular Weight436.50 g/mol
Exact Mass436.06
IUPAC Name7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)nc2sccn12
InChIInChI=1S/C20H13FN6OS2/c21-15-5-1-2-6-16(15)27-18(13-4-3-7-22-11-13)24-25-20(27)30-12-14-10-17(28)26-8-9-29-19(26)23-14/h1-11H,12H2
InChIKeyZGDIXPJJTVLXBK-UHFFFAOYSA-N
XLogP3.83
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2488770) is 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)nc2sccn12.
What is the InChIKey of 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZGDIXPJJTVLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS2/c21-15-5-1-2-6-16(15)27-18(13-4-3-7-22-11-13)24-25-20(27)30-12-14-10-17(28)26-8-9-29-19(26)23-14/h1-11H,12H2.
What are the key properties of 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 436.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2488770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).