2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

C26H21F2N3O2S — CID 11619893

IUPAC2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc(F)c(F)c2)N1CCc1ccc(O)cc1
InChIInChI=1S/C26H21F2N3O2S/c27-22-11-8-18(14-23(22)28)25-21(15-31(29-25)19-4-2-1-3-5-19)26-30(24(33)16-34-26)13-12-17-6-9-20(32)10-7-17/h1-11,14-15,26,32H,12-13,16H2
InChIKeyRPSMQOZOZBUDTC-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.34
Rot. Bonds6

About 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 11619893) has the molecular formula C26H21F2N3O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID11619893
Molecular FormulaC26H21F2N3O2S
Molecular Weight477.54 g/mol
Exact Mass477.13
IUPAC Name2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc(F)c(F)c2)N1CCc1ccc(O)cc1
InChIInChI=1S/C26H21F2N3O2S/c27-22-11-8-18(14-23(22)28)25-21(15-31(29-25)19-4-2-1-3-5-19)26-30(24(33)16-34-26)13-12-17-6-9-20(32)10-7-17/h1-11,14-15,26,32H,12-13,16H2
InChIKeyRPSMQOZOZBUDTC-UHFFFAOYSA-N
XLogP5.34
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 11619893) is 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc(F)c(F)c2)N1CCc1ccc(O)cc1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is RPSMQOZOZBUDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2S/c27-22-11-8-18(14-23(22)28)25-21(15-31(29-25)19-4-2-1-3-5-19)26-30(24(33)16-34-26)13-12-17-6-9-20(32)10-7-17/h1-11,14-15,26,32H,12-13,16H2.
What are the key properties of 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 477.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11619893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).