[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene

C34H24N6OS — CID 155816926

IUPAC[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene
SMILESc1ccc(/N=N/c2sc(N3N=C(c4cc5ccccc5o4)CC3c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIInChI=1S/C34H24N6OS/c1-3-11-22(12-4-1)32-33(38-37-24-14-5-2-6-15-24)42-34(36-32)40-29(26-21-35-27-17-9-8-16-25(26)27)20-28(39-40)31-19-23-13-7-10-18-30(23)41-31/h1-19,21,29,35H,20H2/b38-37+
InChIKeyPNTUTSKCKJASGR-HEFFKOSUSA-N
MW564.67 g/mol
LogP9.81
Rot. Bonds6

About [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene

[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene (PubChem CID 155816926) has the molecular formula C34H24N6OS and a molecular weight of 564.67 g/mol. Its IUPAC name is [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene.

Molecular Properties

Compound Name[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene
PubChem CID155816926
Molecular FormulaC34H24N6OS
Molecular Weight564.67 g/mol
Exact Mass564.17
IUPAC Name[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene
SMILESc1ccc(/N=N/c2sc(N3N=C(c4cc5ccccc5o4)CC3c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIInChI=1S/C34H24N6OS/c1-3-11-22(12-4-1)32-33(38-37-24-14-5-2-6-15-24)42-34(36-32)40-29(26-21-35-27-17-9-8-16-25(26)27)20-28(39-40)31-19-23-13-7-10-18-30(23)41-31/h1-19,21,29,35H,20H2/b38-37+
InChIKeyPNTUTSKCKJASGR-HEFFKOSUSA-N
XLogP9.81
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene?
The IUPAC name of [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene (CID 155816926) is [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene.
What is the SMILES notation for [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene?
The canonical SMILES for [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene is c1ccc(/N=N/c2sc(N3N=C(c4cc5ccccc5o4)CC3c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1.
What is the InChIKey of [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene?
The InChIKey is PNTUTSKCKJASGR-HEFFKOSUSA-N. The full InChI is InChI=1S/C34H24N6OS/c1-3-11-22(12-4-1)32-33(38-37-24-14-5-2-6-15-24)42-34(36-32)40-29(26-21-35-27-17-9-8-16-25(26)27)20-28(39-40)31-19-23-13-7-10-18-30(23)41-31/h1-19,21,29,35H,20H2/b38-37+.
What are the key properties of [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene?
[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene has a molecular weight of 564.67 g/mol, XLogP of 9.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene is sourced from PubChem (CID 155816926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).