(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C28H22N4OS — CID 40781002

IUPAC(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCc1ccc(C2=C[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N3C(=O)CSC3=N2)cc1
InChIInChI=1S/C28H22N4OS/c1-19-12-14-20(15-13-19)24-16-25(32-26(33)18-34-28(32)29-24)23-17-31(22-10-6-3-7-11-22)30-27(23)21-8-4-2-5-9-21/h2-17,25H,18H2,1H3/t25-/m0/s1
InChIKeyJOLDFFXOAQCTEU-VWLOTQADSA-N
MW462.58 g/mol
LogP5.87
Rot. Bonds4

About (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 40781002) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID40781002
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCc1ccc(C2=C[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N3C(=O)CSC3=N2)cc1
InChIInChI=1S/C28H22N4OS/c1-19-12-14-20(15-13-19)24-16-25(32-26(33)18-34-28(32)29-24)23-17-31(22-10-6-3-7-11-22)30-27(23)21-8-4-2-5-9-21/h2-17,25H,18H2,1H3/t25-/m0/s1
InChIKeyJOLDFFXOAQCTEU-VWLOTQADSA-N
XLogP5.87
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 4066312
(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99654858
3-(2-methylphenyl)-2-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 56968221
2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 71467392
(4R)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidine-4-carboxamide
CID 50908401
(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one
CID 8891605
(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 97354163
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99710533
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99710540
(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 40781002) is (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is Cc1ccc(C2=C[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N3C(=O)CSC3=N2)cc1.
What is the InChIKey of (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is JOLDFFXOAQCTEU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H22N4OS/c1-19-12-14-20(15-13-19)24-16-25(32-26(33)18-34-28(32)29-24)23-17-31(22-10-6-3-7-11-22)30-27(23)21-8-4-2-5-9-21/h2-17,25H,18H2,1H3/t25-/m0/s1.
What are the key properties of (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 462.58 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 40781002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).