3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H17F4N3OS — CID 135243943

IUPAC3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC=C(N)/C=C(\C)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C20H17F4N3OS/c1-10(7-11(2)25)18-12(3)29-19-26-14(9-16(28)27(18)19)8-13-5-4-6-15(17(13)21)20(22,23)24/h4-7,9H,2,8,25H2,1,3H3/b10-7+
InChIKeyFBZHTWIISXOBFR-JXMROGBWSA-N
MW423.44 g/mol
LogP4.69
Rot. Bonds4

About 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135243943) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID135243943
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC=C(N)/C=C(\C)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C20H17F4N3OS/c1-10(7-11(2)25)18-12(3)29-19-26-14(9-16(28)27(18)19)8-13-5-4-6-15(17(13)21)20(22,23)24/h4-7,9H,2,8,25H2,1,3H3/b10-7+
InChIKeyFBZHTWIISXOBFR-JXMROGBWSA-N
XLogP4.69
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 135243943) is 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C=C(N)/C=C(\C)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12.
What is the InChIKey of 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FBZHTWIISXOBFR-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c1-10(7-11(2)25)18-12(3)29-19-26-14(9-16(28)27(18)19)8-13-5-4-6-15(17(13)21)20(22,23)24/h4-7,9H,2,8,25H2,1,3H3/b10-7+.
What are the key properties of 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 423.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-4-aminopenta-2,4-dien-2-yl]-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135243943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).