3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C21H12F3N3O2S — CID 32905688

IUPAC3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H12F3N3O2S/c22-21(23,24)13-7-5-12(6-8-13)19-26-14(10-30-19)9-27-11-25-17-15-3-1-2-4-16(15)29-18(17)20(27)28/h1-8,10-11H,9H2
InChIKeyYPLLACFXDPCVJA-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.33
Rot. Bonds3

About 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 32905688) has the molecular formula C21H12F3N3O2S and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID32905688
Molecular FormulaC21H12F3N3O2S
Molecular Weight427.41 g/mol
Exact Mass427.06
IUPAC Name3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H12F3N3O2S/c22-21(23,24)13-7-5-12(6-8-13)19-26-14(10-30-19)9-27-11-25-17-15-3-1-2-4-16(15)29-18(17)20(27)28/h1-8,10-11H,9H2
InChIKeyYPLLACFXDPCVJA-UHFFFAOYSA-N
XLogP5.33
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 32905688) is 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is YPLLACFXDPCVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O2S/c22-21(23,24)13-7-5-12(6-8-13)19-26-14(10-30-19)9-27-11-25-17-15-3-1-2-4-16(15)29-18(17)20(27)28/h1-8,10-11H,9H2.
What are the key properties of 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 427.41 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 32905688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).