5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol

C22H14Cl3N5OS2 — CID 171349327

IUPAC5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2N=C(c3cccs3)CC2c2cc(Cl)ccc2Cl)sc1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl3N5OS2/c23-12-3-6-14(7-4-12)27-28-21-20(31)26-22(33-21)30-18(15-10-13(24)5-8-16(15)25)11-17(29-30)19-2-1-9-32-19/h1-10,18,31H,11H2/b28-27+
InChIKeyXWXJPIIZHODTOZ-BYYHNAKLSA-N
MW534.88 g/mol
LogP8.64
Rot. Bonds5

About 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol

5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol (PubChem CID 171349327) has the molecular formula C22H14Cl3N5OS2 and a molecular weight of 534.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol
PubChem CID171349327
Molecular FormulaC22H14Cl3N5OS2
Molecular Weight534.88 g/mol
Exact Mass532.97
IUPAC Name5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2N=C(c3cccs3)CC2c2cc(Cl)ccc2Cl)sc1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl3N5OS2/c23-12-3-6-14(7-4-12)27-28-21-20(31)26-22(33-21)30-18(15-10-13(24)5-8-16(15)25)11-17(29-30)19-2-1-9-32-19/h1-10,18,31H,11H2/b28-27+
InChIKeyXWXJPIIZHODTOZ-BYYHNAKLSA-N
XLogP8.64
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.88
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol (CID 171349327) is 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol is Oc1nc(N2N=C(c3cccs3)CC2c2cc(Cl)ccc2Cl)sc1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol?
The InChIKey is XWXJPIIZHODTOZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H14Cl3N5OS2/c23-12-3-6-14(7-4-12)27-28-21-20(31)26-22(33-21)30-18(15-10-13(24)5-8-16(15)25)11-17(29-30)19-2-1-9-32-19/h1-10,18,31H,11H2/b28-27+.
What are the key properties of 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol?
5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol has a molecular weight of 534.88 g/mol, XLogP of 8.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)diazenyl]-2-[3-(2,5-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 171349327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).