2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

C14H10Cl2F3N5O2S — CID 118010394

IUPAC2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(Cl)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C14H10Cl2F3N5O2S/c1-2-20-12(26)10-11(16)27-13-21-6(3-9(25)24(10)13)5-23-8(15)4-7(22-23)14(17,18)19/h3-4H,2,5H2,1H3,(H,20,26)
InChIKeyMJVNWDYSTFQLPV-UHFFFAOYSA-N
MW440.23 g/mol
LogP3.08
Rot. Bonds4

About 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118010394) has the molecular formula C14H10Cl2F3N5O2S and a molecular weight of 440.23 g/mol. Its IUPAC name is 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118010394
Molecular FormulaC14H10Cl2F3N5O2S
Molecular Weight440.23 g/mol
Exact Mass438.99
IUPAC Name2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(Cl)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C14H10Cl2F3N5O2S/c1-2-20-12(26)10-11(16)27-13-21-6(3-9(25)24(10)13)5-23-8(15)4-7(22-23)14(17,18)19/h3-4H,2,5H2,1H3,(H,20,26)
InChIKeyMJVNWDYSTFQLPV-UHFFFAOYSA-N
XLogP3.08
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118010394) is 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(Cl)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is MJVNWDYSTFQLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N5O2S/c1-2-20-12(26)10-11(16)27-13-21-6(3-9(25)24(10)13)5-23-8(15)4-7(22-23)14(17,18)19/h3-4H,2,5H2,1H3,(H,20,26).
What are the key properties of 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 440.23 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118010394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).