(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one

C23H25N3O2S — CID 27566757

IUPAC(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc([C@@H]2S[C@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1C
InChIInChI=1S/C23H25N3O2S/c1-14-11-12-18(13-15(14)2)23-25(21(27)17(4)29-23)20-16(3)24(5)26(22(20)28)19-9-7-6-8-10-19/h6-13,17,23H,1-5H3/t17-,23+/m1/s1
InChIKeyCVUSSBBXMDXXEB-HXOBKFHXSA-N
MW407.54 g/mol
LogP4.27
Rot. Bonds3

About (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one

(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 27566757) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID27566757
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc([C@@H]2S[C@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1C
InChIInChI=1S/C23H25N3O2S/c1-14-11-12-18(13-15(14)2)23-25(21(27)17(4)29-23)20-16(3)24(5)26(22(20)28)19-9-7-6-8-10-19/h6-13,17,23H,1-5H3/t17-,23+/m1/s1
InChIKeyCVUSSBBXMDXXEB-HXOBKFHXSA-N
XLogP4.27
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
CID 27566711
(2R,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566730
(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
CID 40793862
2-(3-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 11842533
(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)-1,3-thiazolidin-4-one
CID 27566868
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)-1,3-thiazolidin-4-one
CID 11842542
(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 1274924
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227
2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6988865
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011657
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5187939

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one (CID 27566757) is (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one is Cc1ccc([C@@H]2S[C@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1C.
What is the InChIKey of (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is CVUSSBBXMDXXEB-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14-11-12-18(13-15(14)2)23-25(21(27)17(4)29-23)20-16(3)24(5)26(22(20)28)19-9-7-6-8-10-19/h6-13,17,23H,1-5H3/t17-,23+/m1/s1.
What are the key properties of (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one?
(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 407.54 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27566757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).