N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine

C37H29N5O2S — CID 10722402

IUPACN-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESCOc1ccc(/C=C/c2cc(-c3ccc(OC)cc3)c3c(/N=c4\scc(-c5ccccc5)n4-c4ccccc4)n[nH]c3n2)cc1
InChIInChI=1S/C37H29N5O2S/c1-43-30-19-14-25(15-20-30)13-18-28-23-32(26-16-21-31(44-2)22-17-26)34-35(38-28)40-41-36(34)39-37-42(29-11-7-4-8-12-29)33(24-45-37)27-9-5-3-6-10-27/h3-24H,1-2H3,(H,38,40,41)/b18-13+,39-37-
InChIKeyRNJRBHOAHKUDRH-UNYWRLDESA-N
MW607.74 g/mol
LogP8.56
Rot. Bonds8

About N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine

N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine (PubChem CID 10722402) has the molecular formula C37H29N5O2S and a molecular weight of 607.74 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine
PubChem CID10722402
Molecular FormulaC37H29N5O2S
Molecular Weight607.74 g/mol
Exact Mass607.20
IUPAC NameN-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESCOc1ccc(/C=C/c2cc(-c3ccc(OC)cc3)c3c(/N=c4\scc(-c5ccccc5)n4-c4ccccc4)n[nH]c3n2)cc1
InChIInChI=1S/C37H29N5O2S/c1-43-30-19-14-25(15-20-30)13-18-28-23-32(26-16-21-31(44-2)22-17-26)34-35(38-28)40-41-36(34)39-37-42(29-11-7-4-8-12-29)33(24-45-37)27-9-5-3-6-10-27/h3-24H,1-2H3,(H,38,40,41)/b18-13+,39-37-
InChIKeyRNJRBHOAHKUDRH-UNYWRLDESA-N
XLogP8.56
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine?
The IUPAC name of N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine (CID 10722402) is N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine is COc1ccc(/C=C/c2cc(-c3ccc(OC)cc3)c3c(/N=c4\scc(-c5ccccc5)n4-c4ccccc4)n[nH]c3n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine?
The InChIKey is RNJRBHOAHKUDRH-UNYWRLDESA-N. The full InChI is InChI=1S/C37H29N5O2S/c1-43-30-19-14-25(15-20-30)13-18-28-23-32(26-16-21-31(44-2)22-17-26)34-35(38-28)40-41-36(34)39-37-42(29-11-7-4-8-12-29)33(24-45-37)27-9-5-3-6-10-27/h3-24H,1-2H3,(H,38,40,41)/b18-13+,39-37-.
What are the key properties of N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine?
N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine has a molecular weight of 607.74 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 10722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).