(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione

C21H18N4O3S — CID 1075542

IUPAC(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
SMILESCc1c(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18N4O3S/c1-13-18(19(27)25(23(13)2)14-8-4-3-5-9-14)24-17(26)12-29-21(24)15-10-6-7-11-16(15)22-20(21)28/h3-11H,12H2,1-2H3,(H,22,28)/t21-/m0/s1
InChIKeyGCKPUOAMETYQMT-NRFANRHFSA-N
MW406.47 g/mol
LogP2.37
Rot. Bonds2

About (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione

(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione (PubChem CID 1075542) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione.

Molecular Properties

Compound Name(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
PubChem CID1075542
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
SMILESCc1c(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18N4O3S/c1-13-18(19(27)25(23(13)2)14-8-4-3-5-9-14)24-17(26)12-29-21(24)15-10-6-7-11-16(15)22-20(21)28/h3-11H,12H2,1-2H3,(H,22,28)/t21-/m0/s1
InChIKeyGCKPUOAMETYQMT-NRFANRHFSA-N
XLogP2.37
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-methylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7066927
3-(3-methylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 3152134
(2R)-3-(3,4-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7099773
(2S)-3-(4-iodophenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 1097329
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1'-[6-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5'-fluoro-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]hexyl]-5'-fluorospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 11607635
3-(3-chloro-4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 2976227
3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione
CID 4681651
(2S)-5'-methyl-3-(4-methylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7830115
ethyl 2-(2',4-dioxospiro[1,3-thiazolidine-2,3'-1H-indole]-3-yl)acetate
CID 43842432
(2S)-1'-methyl-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 40660267
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
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The IUPAC name of (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione (CID 1075542) is (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione.
What is the SMILES notation for (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The canonical SMILES for (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione is Cc1c(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The InChIKey is GCKPUOAMETYQMT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-18(19(27)25(23(13)2)14-8-4-3-5-9-14)24-17(26)12-29-21(24)15-10-6-7-11-16(15)22-20(21)28/h3-11H,12H2,1-2H3,(H,22,28)/t21-/m0/s1.
What are the key properties of (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione has a molecular weight of 406.47 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione is sourced from PubChem (CID 1075542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).