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

C21H19Cl2N3O2S — CID 40793862

IUPAC(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19Cl2N3O2S/c1-12-18(20(28)26(24(12)3)15-7-5-4-6-8-15)25-19(27)13(2)29-21(25)16-10-9-14(22)11-17(16)23/h4-11,13,21H,1-3H3/t13-,21-/m0/s1
InChIKeyVFDJUAJHQYBECF-ZSEKCTLFSA-N
MW448.38 g/mol
LogP4.96
Rot. Bonds3

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

(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 40793862) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID40793862
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19Cl2N3O2S/c1-12-18(20(28)26(24(12)3)15-7-5-4-6-8-15)25-19(27)13(2)29-21(25)16-10-9-14(22)11-17(16)23/h4-11,13,21H,1-3H3/t13-,21-/m0/s1
InChIKeyVFDJUAJHQYBECF-ZSEKCTLFSA-N
XLogP4.96
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566730
(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
2-(3-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 11842533
3-(3-chlorophenyl)-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 71372658
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
(2S,5R)-2-(2,4-dichlorophenyl)-3-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazolidin-4-one
CID 40877130
(3S,4R)-3-amino-4-(2,4-dichlorophenyl)-1-phenylazetidin-2-one
CID 124503517
6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23905354
6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23769978
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one is Cc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is VFDJUAJHQYBECF-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-12-18(20(28)26(24(12)3)15-7-5-4-6-8-15)25-19(27)13(2)29-21(25)16-10-9-14(22)11-17(16)23/h4-11,13,21H,1-3H3/t13-,21-/m0/s1.
What are the key properties of (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one?
(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 448.38 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 40793862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).