7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H13F4N3O2S — CID 123301936

IUPAC7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILES[H]/N=C/C(=CC)c1c(C(F)(F)F)sc2nc(COc3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C18H13F4N3O2S/c1-2-10(8-23)15-16(18(20,21)22)28-17-24-12(7-14(26)25(15)17)9-27-13-5-3-11(19)4-6-13/h2-8,23H,9H2,1H3/b10-2?,23-8+
InChIKeyCWRAKNCJROZOLI-XBBABDTMSA-N
MW411.38 g/mol
LogP4.55
Rot. Bonds5

About 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 123301936) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID123301936
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC Name7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILES[H]/N=C/C(=CC)c1c(C(F)(F)F)sc2nc(COc3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C18H13F4N3O2S/c1-2-10(8-23)15-16(18(20,21)22)28-17-24-12(7-14(26)25(15)17)9-27-13-5-3-11(19)4-6-13/h2-8,23H,9H2,1H3/b10-2?,23-8+
InChIKeyCWRAKNCJROZOLI-XBBABDTMSA-N
XLogP4.55
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 123301936) is 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is [H]/N=C/C(=CC)c1c(C(F)(F)F)sc2nc(COc3ccc(F)cc3)cc(=O)n12.
What is the InChIKey of 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CWRAKNCJROZOLI-XBBABDTMSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c1-2-10(8-23)15-16(18(20,21)22)28-17-24-12(7-14(26)25(15)17)9-27-13-5-3-11(19)4-6-13/h2-8,23H,9H2,1H3/b10-2?,23-8+.
What are the key properties of 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 123301936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).