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

C18H20FN3O2S — CID 118009669

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-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/C18H20FN3O2S/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/h5-9,11,23H,4,10H2,1-3H3
InChIKeyRCIWECPOSMIWGD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds5

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

7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009669) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009669
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-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/C18H20FN3O2S/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/h5-9,11,23H,4,10H2,1-3H3
InChIKeyRCIWECPOSMIWGD-UHFFFAOYSA-N
XLogP3.28
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009669) is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-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 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RCIWECPOSMIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/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/h5-9,11,23H,4,10H2,1-3H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 361.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).