7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H15ClF3N3OS — CID 123679517

IUPAC7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC/N=C(\C)c1c(C)sc2nc(Cc3cc(Cl)ccc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C18H15ClF3N3OS/c1-9(23-3)16-10(2)27-17-24-13(8-15(26)25(16)17)7-11-6-12(19)4-5-14(11)18(20,21)22/h4-6,8H,7H2,1-3H3/b23-9+
InChIKeyIPFMUUXSJBCYSK-NUGSKGIGSA-N
MW413.85 g/mol
LogP4.77
Rot. Bonds3

About 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 123679517) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID123679517
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC/N=C(\C)c1c(C)sc2nc(Cc3cc(Cl)ccc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C18H15ClF3N3OS/c1-9(23-3)16-10(2)27-17-24-13(8-15(26)25(16)17)7-11-6-12(19)4-5-14(11)18(20,21)22/h4-6,8H,7H2,1-3H3/b23-9+
InChIKeyIPFMUUXSJBCYSK-NUGSKGIGSA-N
XLogP4.77
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449369
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
7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449370
7-[(2,3-difluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118010654
N-ethyl-7-[(2-ethyl-4,5-difluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017600
3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009577
7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 122438479
3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 118010321
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010827
4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 123395210
7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017889

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 123679517) is 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C/N=C(\C)c1c(C)sc2nc(Cc3cc(Cl)ccc3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IPFMUUXSJBCYSK-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-9(23-3)16-10(2)27-17-24-13(8-15(26)25(16)17)7-11-6-12(19)4-5-14(11)18(20,21)22/h4-6,8H,7H2,1-3H3/b23-9+.
What are the key properties of 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 413.85 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(C,N-dimethylcarbonimidoyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 123679517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).