2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one

C27H21N3O2S — CID 3377717

IUPAC2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-25-18-33-27(29(25)16-19-9-3-1-4-10-19)22-17-30(21-12-5-2-6-13-21)28-26(22)24-15-20-11-7-8-14-23(20)32-24/h1-15,17,27H,16,18H2
InChIKeyDBYNKHJNYGHMPU-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.06
Rot. Bonds5

About 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one

2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one (PubChem CID 3377717) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one
PubChem CID3377717
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-25-18-33-27(29(25)16-19-9-3-1-4-10-19)22-17-30(21-12-5-2-6-13-21)28-26(22)24-15-20-11-7-8-14-23(20)32-24/h1-15,17,27H,16,18H2
InChIKeyDBYNKHJNYGHMPU-UHFFFAOYSA-N
XLogP6.06
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one (CID 3377717) is 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one is O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one?
The InChIKey is DBYNKHJNYGHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-25-18-33-27(29(25)16-19-9-3-1-4-10-19)22-17-30(21-12-5-2-6-13-21)28-26(22)24-15-20-11-7-8-14-23(20)32-24/h1-15,17,27H,16,18H2.
What are the key properties of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one?
2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3377717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).