(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

C40H36N6O2S2 — CID 99654858

IUPAC(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
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C40H36N6O2S2/c1-27-13-17-29(18-14-27)37-33(23-45(41-37)31-9-5-3-6-10-31)39-43(35(47)25-49-39)21-22-44-36(48)26-50-40(44)34-24-46(32-11-7-4-8-12-32)42-38(34)30-19-15-28(2)16-20-30/h3-20,23-24,39-40H,21-22,25-26H2,1-2H3/t39-,40-/m0/s1
InChIKeyUQHLISDLMZVHAN-ZAQUEYBZSA-N
MW696.90 g/mol
LogP7.86
Rot. Bonds9

About (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

(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 (PubChem CID 99654858) has the molecular formula C40H36N6O2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99654858
Molecular FormulaC40H36N6O2S2
Molecular Weight696.90 g/mol
Exact Mass696.23
IUPAC Name(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
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C40H36N6O2S2/c1-27-13-17-29(18-14-27)37-33(23-45(41-37)31-9-5-3-6-10-31)39-43(35(47)25-49-39)21-22-44-36(48)26-50-40(44)34-24-46(32-11-7-4-8-12-32)42-38(34)30-19-15-28(2)16-20-30/h3-20,23-24,39-40H,21-22,25-26H2,1-2H3/t39-,40-/m0/s1
InChIKeyUQHLISDLMZVHAN-ZAQUEYBZSA-N
XLogP7.86
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-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-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
2-(1,3-diphenylpyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 2802850
(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 42523972
3-[(4-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 5209788
(2S)-3-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2110827
(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2360922
2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 11619893
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is UQHLISDLMZVHAN-ZAQUEYBZSA-N. The full InChI is InChI=1S/C40H36N6O2S2/c1-27-13-17-29(18-14-27)37-33(23-45(41-37)31-9-5-3-6-10-31)39-43(35(47)25-49-39)21-22-44-36(48)26-50-40(44)34-24-46(32-11-7-4-8-12-32)42-38(34)30-19-15-28(2)16-20-30/h3-20,23-24,39-40H,21-22,25-26H2,1-2H3/t39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.90 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99654858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).