7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C17H14F3N3O2S2 — CID 126469467

IUPAC7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2sccn2c(=O)c1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2S2/c1-2-26-14-12(15(25)23-6-7-27-16(23)22-14)13(24)21-9-10-4-3-5-11(8-10)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,24)
InChIKeyMSEXCPHRXQZARG-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.82
Rot. Bonds5

About 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126469467) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126469467
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2sccn2c(=O)c1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2S2/c1-2-26-14-12(15(25)23-6-7-27-16(23)22-14)13(24)21-9-10-4-3-5-11(8-10)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,24)
InChIKeyMSEXCPHRXQZARG-UHFFFAOYSA-N
XLogP3.82
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126469467) is 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCSc1nc2sccn2c(=O)c1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MSEXCPHRXQZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-2-26-14-12(15(25)23-6-7-27-16(23)22-14)13(24)21-9-10-4-3-5-11(8-10)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,24).
What are the key properties of 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126469467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).