3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H18FN3O2S — CID 118011037

IUPAC3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C(C)=O)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-4-21(15-7-5-13(19)6-8-15)10-14-9-16(24)22-17(11(2)23)12(3)25-18(22)20-14/h5-9H,4,10H2,1-3H3
InChIKeyCZRZPVLQPNBJGL-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.43
Rot. Bonds5

About 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118011037) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118011037
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C(C)=O)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-4-21(15-7-5-13(19)6-8-15)10-14-9-16(24)22-17(11(2)23)12(3)25-18(22)20-14/h5-9H,4,10H2,1-3H3
InChIKeyCZRZPVLQPNBJGL-UHFFFAOYSA-N
XLogP3.43
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118011037) is 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(C(C)=O)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CZRZPVLQPNBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-4-21(15-7-5-13(19)6-8-15)10-14-9-16(24)22-17(11(2)23)12(3)25-18(22)20-14/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 359.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118011037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).