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

C27H23N3O3S — CID 71508799

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H23N3O3S/c1-17-3-5-18(6-4-17)22-14-24(20-9-12-25-26(13-20)33-16-32-25)30(29-22)27-28-23(15-34-27)19-7-10-21(31-2)11-8-19/h3-13,15,24H,14,16H2,1-2H3
InChIKeyOZDAQSMDRQDHBM-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.21
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 71508799) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID71508799
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H23N3O3S/c1-17-3-5-18(6-4-17)22-14-24(20-9-12-25-26(13-20)33-16-32-25)30(29-22)27-28-23(15-34-27)19-7-10-21(31-2)11-8-19/h3-13,15,24H,14,16H2,1-2H3
InChIKeyOZDAQSMDRQDHBM-UHFFFAOYSA-N
XLogP6.21
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 71508799) is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-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)OCO4)n2)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is OZDAQSMDRQDHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-17-3-5-18(6-4-17)22-14-24(20-9-12-25-26(13-20)33-16-32-25)30(29-22)27-28-23(15-34-27)19-7-10-21(31-2)11-8-19/h3-13,15,24H,14,16H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 469.57 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 71508799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).