5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione

C25H21FN2O4S — CID 58514440

IUPAC5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
SMILESCc1cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(F)cc3)nc2s1
InChIInChI=1S/C25H21FN2O4S/c1-16-14-28-24(31)23(32-15-18-5-3-2-4-6-18)22(27-25(28)33-16)21(30)12-11-20(29)13-17-7-9-19(26)10-8-17/h2-10,14H,11-13,15H2,1H3
InChIKeyNWAHJZMJLLTGAR-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.56
Rot. Bonds9

About 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione

5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (PubChem CID 58514440) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
PubChem CID58514440
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
SMILESCc1cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(F)cc3)nc2s1
InChIInChI=1S/C25H21FN2O4S/c1-16-14-28-24(31)23(32-15-18-5-3-2-4-6-18)22(27-25(28)33-16)21(30)12-11-20(29)13-17-7-9-19(26)10-8-17/h2-10,14H,11-13,15H2,1H3
InChIKeyNWAHJZMJLLTGAR-UHFFFAOYSA-N
XLogP4.56
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-Fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58101117
5-(4-Fluorophenyl)-1-(1-methyl-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58126931
5-(4-Fluorophenyl)-1-(7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)pentane-1,4-dione
CID 58148019
5-(4-Chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58514456
N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 67004781
6-benzyloxy-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acid [3-(4-fluoro-phenyl)-2-oxo-propyl]-amide
CID 67005205
1-(7-Methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione
CID 58101116
5-(3,4-Dichlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58514442
5-(4-Chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58514448

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (CID 58514440) is 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione is Cc1cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(F)cc3)nc2s1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
The InChIKey is NWAHJZMJLLTGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-16-14-28-24(31)23(32-15-18-5-3-2-4-6-18)22(27-25(28)33-16)21(30)12-11-20(29)13-17-7-9-19(26)10-8-17/h2-10,14H,11-13,15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione has a molecular weight of 464.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione is sourced from PubChem (CID 58514440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).