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

C25H21ClN2O4S — CID 58514448

IUPAC5-(4-chlorophenyl)-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(Cl)cc3)nc2s1
InChIInChI=1S/C25H21ClN2O4S/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
InChIKeyOKIRYGLSFDRWGM-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.07
Rot. Bonds9

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

5-(4-chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (PubChem CID 58514448) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-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-chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
PubChem CID58514448
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name5-(4-chlorophenyl)-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(Cl)cc3)nc2s1
InChIInChI=1S/C25H21ClN2O4S/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
InChIKeyOKIRYGLSFDRWGM-UHFFFAOYSA-N
XLogP5.07
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-(4-Chlorophenyl)-1-(7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)pentane-1,4-dione
CID 58148056
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
6-benzyloxy-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acid [3-(3,4-dichloro-phenyl)-2-oxo-propyl]-amide
CID 67005195
N-[3-(4-chlorophenyl)-2-oxopropyl]-2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 90949301
(2-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-chlorophenyl)-3-phenylpropanoate
CID 166333267
(2-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate
CID 166333281

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-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-chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (CID 58514448) is 5-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc3)nc2s1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
The InChIKey is OKIRYGLSFDRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/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-chlorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?
5-(4-chlorophenyl)-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 480.97 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-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 58514448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).