7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

C17H15FN4OS — CID 118010095

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c1-3-21(14-6-4-12(18)5-7-14)10-13-8-16(23)22-15(9-19)11(2)24-17(22)20-13/h4-8H,3,10H2,1-2H3
InChIKeyCCBWSWGULULTNH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.10
Rot. Bonds4

About 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (PubChem CID 118010095) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
PubChem CID118010095
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c1-3-21(14-6-4-12(18)5-7-14)10-13-8-16(23)22-15(9-19)11(2)24-17(22)20-13/h4-8H,3,10H2,1-2H3
InChIKeyCCBWSWGULULTNH-UHFFFAOYSA-N
XLogP3.10
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (CID 118010095) is 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is CCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The InChIKey is CCBWSWGULULTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-3-21(14-6-4-12(18)5-7-14)10-13-8-16(23)22-15(9-19)11(2)24-17(22)20-13/h4-8H,3,10H2,1-2H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118010095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).