4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C26H19Br2N3O2S — CID 71508889

IUPAC4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H19Br2N3O2S/c27-19-6-1-16(2-7-19)21-14-23(18-5-10-24-25(13-18)33-12-11-32-24)31(30-21)26-29-22(15-34-26)17-3-8-20(28)9-4-17/h1-10,13,15,23H,11-12,14H2
InChIKeyXGLHIWOCCSHJJN-UHFFFAOYSA-N
MW597.33 g/mol
LogP7.46
Rot. Bonds4

About 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 71508889) has the molecular formula C26H19Br2N3O2S and a molecular weight of 597.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID71508889
Molecular FormulaC26H19Br2N3O2S
Molecular Weight597.33 g/mol
Exact Mass594.96
IUPAC Name4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H19Br2N3O2S/c27-19-6-1-16(2-7-19)21-14-23(18-5-10-24-25(13-18)33-12-11-32-24)31(30-21)26-29-22(15-34-26)17-3-8-20(28)9-4-17/h1-10,13,15,23H,11-12,14H2
InChIKeyXGLHIWOCCSHJJN-UHFFFAOYSA-N
XLogP7.46
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.33
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[5-(4-Bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70690380
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508797
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508798
2-[5-(4-Bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508888
3-[2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 145961537
2-[5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 17589777
2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784855
2-[3-(4-Bromophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784856
2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole hydrobromide
CID 2855194
2-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 45151203
2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 56665233

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 71508889) is 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Brc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is XGLHIWOCCSHJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2N3O2S/c27-19-6-1-16(2-7-19)21-14-23(18-5-10-24-25(13-18)33-12-11-32-24)31(30-21)26-29-22(15-34-26)17-3-8-20(28)9-4-17/h1-10,13,15,23H,11-12,14H2.
What are the key properties of 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 597.33 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 71508889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).