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

C28H25N3O3S — CID 71508890

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-3-5-19(6-4-18)23-16-25(21-9-12-26-27(15-21)34-14-13-33-26)31(30-23)28-29-24(17-35-28)20-7-10-22(32-2)11-8-20/h3-12,15,17,25H,13-14,16H2,1-2H3
InChIKeyUWFBUGIHWJCWMO-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.25
Rot. Bonds5

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 71508890) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID71508890
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-3-5-19(6-4-18)23-16-25(21-9-12-26-27(15-21)34-14-13-33-26)31(30-23)28-29-24(17-35-28)20-7-10-22(32-2)11-8-20/h3-12,15,17,25H,13-14,16H2,1-2H3
InChIKeyUWFBUGIHWJCWMO-UHFFFAOYSA-N
XLogP6.25
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 71508890) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is UWFBUGIHWJCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-18-3-5-19(6-4-18)23-16-25(21-9-12-26-27(15-21)34-14-13-33-26)31(30-23)28-29-24(17-35-28)20-7-10-22(32-2)11-8-20/h3-12,15,17,25H,13-14,16H2,1-2H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 483.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 71508890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).