3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one

C29H21N5OS — CID 10528981

IUPAC3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2n[nH]c3nc(/C=C/c4ccccc4)cc(-c4ccccc4)c23)N1c1ccccc1
InChIInChI=1S/C29H21N5OS/c35-25-19-36-29(34(25)23-14-8-3-9-15-23)31-28-26-24(21-12-6-2-7-13-21)18-22(30-27(26)32-33-28)17-16-20-10-4-1-5-11-20/h1-18H,19H2,(H,30,32,33)/b17-16+,31-29-
InChIKeyZNIKVOJSZUNVTN-KXZKTXGOSA-N
MW487.59 g/mol
LogP6.56
Rot. Bonds5

About 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one

3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 10528981) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one
PubChem CID10528981
Molecular FormulaC29H21N5OS
Molecular Weight487.59 g/mol
Exact Mass487.15
IUPAC Name3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2n[nH]c3nc(/C=C/c4ccccc4)cc(-c4ccccc4)c23)N1c1ccccc1
InChIInChI=1S/C29H21N5OS/c35-25-19-36-29(34(25)23-14-8-3-9-15-23)31-28-26-24(21-12-6-2-7-13-21)18-22(30-27(26)32-33-28)17-16-20-10-4-1-5-11-20/h1-18H,19H2,(H,30,32,33)/b17-16+,31-29-
InChIKeyZNIKVOJSZUNVTN-KXZKTXGOSA-N
XLogP6.56
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one?
The IUPAC name of 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one (CID 10528981) is 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one is O=C1CS/C(=N\c2n[nH]c3nc(/C=C/c4ccccc4)cc(-c4ccccc4)c23)N1c1ccccc1.
What is the InChIKey of 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one?
The InChIKey is ZNIKVOJSZUNVTN-KXZKTXGOSA-N. The full InChI is InChI=1S/C29H21N5OS/c35-25-19-36-29(34(25)23-14-8-3-9-15-23)31-28-26-24(21-12-6-2-7-13-21)18-22(30-27(26)32-33-28)17-16-20-10-4-1-5-11-20/h1-18H,19H2,(H,30,32,33)/b17-16+,31-29-.
What are the key properties of 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one?
3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 487.59 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10528981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).