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

C27H21N3O2S — CID 127031707

IUPAC2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C27H21N3O2S/c1-18-11-13-21(14-12-18)30-25(31)17-33-27(30)22-16-29(20-8-3-2-4-9-20)28-26(22)24-15-19-7-5-6-10-23(19)32-24/h2-16,27H,17H2,1H3
InChIKeyXYBSBQRGOANLTN-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.37
Rot. Bonds4

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

2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 127031707) 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-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID127031707
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C27H21N3O2S/c1-18-11-13-21(14-12-18)30-25(31)17-33-27(30)22-16-29(20-8-3-2-4-9-20)28-26(22)24-15-19-7-5-6-10-23(19)32-24/h2-16,27H,17H2,1H3
InChIKeyXYBSBQRGOANLTN-UHFFFAOYSA-N
XLogP6.37
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.37
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-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 127031707) is 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CSC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is XYBSBQRGOANLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-18-11-13-21(14-12-18)30-25(31)17-33-27(30)22-16-29(20-8-3-2-4-9-20)28-26(22)24-15-19-7-5-6-10-23(19)32-24/h2-16,27H,17H2,1H3.
What are the key properties of 2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 6.37, 4 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-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 127031707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).