N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide

C18H16F4N3O2S+ — CID 118796846

IUPACN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
SMILESCCNC(=O)C1=[N+]2C(=O)C=C(Cc3cccc(C(F)(F)F)c3F)N=C2SC1C
InChIInChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8-9H,3,7H2,1-2H3/p+1
InChIKeyVHLMZNMYRDQDOF-UHFFFAOYSA-O
MW414.40 g/mol
LogP2.89
Rot. Bonds4

About N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide

N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide (PubChem CID 118796846) has the molecular formula C18H16F4N3O2S+ and a molecular weight of 414.40 g/mol. Its IUPAC name is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
PubChem CID118796846
Molecular FormulaC18H16F4N3O2S+
Molecular Weight414.40 g/mol
Exact Mass414.09
IUPAC NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
SMILESCCNC(=O)C1=[N+]2C(=O)C=C(Cc3cccc(C(F)(F)F)c3F)N=C2SC1C
InChIInChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8-9H,3,7H2,1-2H3/p+1
InChIKeyVHLMZNMYRDQDOF-UHFFFAOYSA-O
XLogP2.89
TPSA61.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The IUPAC name of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide (CID 118796846) is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide.
What is the SMILES notation for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The canonical SMILES for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide is CCNC(=O)C1=[N+]2C(=O)C=C(Cc3cccc(C(F)(F)F)c3F)N=C2SC1C.
What is the InChIKey of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The InChIKey is VHLMZNMYRDQDOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8-9H,3,7H2,1-2H3/p+1.
What are the key properties of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide is sourced from PubChem (CID 118796846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).