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

C17H18FN3OS — CID 118009236

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-4-20(15-7-5-13(18)6-8-15)10-14-9-16(22)21-11(2)12(3)23-17(21)19-14/h5-9H,4,10H2,1-3H3
InChIKeyJTZGIUZVWCTMEE-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.54
Rot. Bonds4

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

7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009236) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009236
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-4-20(15-7-5-13(18)6-8-15)10-14-9-16(22)21-11(2)12(3)23-17(21)19-14/h5-9H,4,10H2,1-3H3
InChIKeyJTZGIUZVWCTMEE-UHFFFAOYSA-N
XLogP3.54
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009236) is 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(C)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JTZGIUZVWCTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-4-20(15-7-5-13(18)6-8-15)10-14-9-16(22)21-11(2)12(3)23-17(21)19-14/h5-9H,4,10H2,1-3H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 331.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).