2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

C16H14N3O5S- — CID 6988865

IUPAC2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(N2C(=O)S[C@H](CC(=O)[O-])C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1
InChIKeyYRCKDKJENWKOHS-LLVKDONJSA-M
MW360.37 g/mol
LogP0.19
Rot. Bonds4

About 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 6988865) has the molecular formula C16H14N3O5S- and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID6988865
Molecular FormulaC16H14N3O5S-
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Name2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(N2C(=O)S[C@H](CC(=O)[O-])C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1
InChIKeyYRCKDKJENWKOHS-LLVKDONJSA-M
XLogP0.19
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 6561219
(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6548715
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4755575
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-methyl-3-oxo-1H-pyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 166356750
(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
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
(2R,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566730
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 6988865) is 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is Cc1c(N2C(=O)S[C@H](CC(=O)[O-])C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is YRCKDKJENWKOHS-LLVKDONJSA-M. The full InChI is InChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1.
What are the key properties of 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 360.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 6988865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).