(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one

C27H23N3O3S — CID 1190761

IUPAC(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C27H23N3O3S/c31-25-18-34-27(29(25)15-21-17-32-23-13-7-8-14-24(23)33-21)22-16-30(20-11-5-2-6-12-20)28-26(22)19-9-3-1-4-10-19/h1-14,16,21,27H,15,17-18H2/t21-,27+/m0/s1
InChIKeyYOYMJOPXHOKDPY-KDYSTLNUSA-N
MW469.57 g/mol
LogP4.95
Rot. Bonds5

About (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one

(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one (PubChem CID 1190761) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
PubChem CID1190761
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C27H23N3O3S/c31-25-18-34-27(29(25)15-21-17-32-23-13-7-8-14-24(23)33-21)22-16-30(20-11-5-2-6-12-20)28-26(22)19-9-3-1-4-10-19/h1-14,16,21,27H,15,17-18H2/t21-,27+/m0/s1
InChIKeyYOYMJOPXHOKDPY-KDYSTLNUSA-N
XLogP4.95
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381
2-(1,3-diphenylpyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 2802850
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 15985531
(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
(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
(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)-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
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 1190736
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidin-4-one;hydron;chloride
CID 2999442
3-benzyl-2-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 3555205
3-(2-methylphenyl)-2-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 56968221
3-[(4-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 5209788

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one (CID 1190761) is (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one is O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1C[C@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is YOYMJOPXHOKDPY-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H23N3O3S/c31-25-18-34-27(29(25)15-21-17-32-23-13-7-8-14-24(23)33-21)22-16-30(20-11-5-2-6-12-20)28-26(22)19-9-3-1-4-10-19/h1-14,16,21,27H,15,17-18H2/t21-,27+/m0/s1.
What are the key properties of (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 469.57 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1190761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).