5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C27H19ClN2OS — CID 23832585

IUPAC5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESO=c1c(=C/C=C/c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C=C(c1ccccc1)N=2
InChIInChI=1S/C27H19ClN2OS/c28-22-16-14-21(15-17-22)24-18-23(20-11-5-2-6-12-20)29-27-30(24)26(31)25(32-27)13-7-10-19-8-3-1-4-9-19/h1-18,24H/b10-7+,25-13?
InChIKeyQFDAYSGSOFOEHD-GPZIYQEPSA-N
MW454.98 g/mol
LogP5.32
Rot. Bonds4

About 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 23832585) has the molecular formula C27H19ClN2OS and a molecular weight of 454.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID23832585
Molecular FormulaC27H19ClN2OS
Molecular Weight454.98 g/mol
Exact Mass454.09
IUPAC Name5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESO=c1c(=C/C=C/c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C=C(c1ccccc1)N=2
InChIInChI=1S/C27H19ClN2OS/c28-22-16-14-21(15-17-22)24-18-23(20-11-5-2-6-12-20)29-27-30(24)26(31)25(32-27)13-7-10-19-8-3-1-4-9-19/h1-18,24H/b10-7+,25-13?
InChIKeyQFDAYSGSOFOEHD-GPZIYQEPSA-N
XLogP5.32
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23745561
5-(4-chlorophenyl)-2-[(4-methylphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23944728
5-(4-chlorophenyl)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23774708
5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23803796
5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23745560
11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916743
5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23861014
5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23861011
methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21177838
5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23916795
methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129439181
2-cinnamylidene-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one
CID 4201247

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 23832585) is 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is O=c1c(=C/C=C/c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C=C(c1ccccc1)N=2.
What is the InChIKey of 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is QFDAYSGSOFOEHD-GPZIYQEPSA-N. The full InChI is InChI=1S/C27H19ClN2OS/c28-22-16-14-21(15-17-22)24-18-23(20-11-5-2-6-12-20)29-27-30(24)26(31)25(32-27)13-7-10-19-8-3-1-4-9-19/h1-18,24H/b10-7+,25-13?.
What are the key properties of 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 454.98 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 23832585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).