2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one

C34H28N6O4S2 — CID 170557312

IUPAC2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1
InChIInChI=1S/C34H28N6O4S2/c1-18-12-14-21(15-13-18)30(28-19(2)37-39(31(28)43)33-35-24(16-45-33)22-8-4-6-10-26(22)41)29-20(3)38-40(32(29)44)34-36-25(17-46-34)23-9-5-7-11-27(23)42/h4-17,30,37-38,41-42H,1-3H3
InChIKeyMLRBYLDGPVSWIS-UHFFFAOYSA-N
MW648.77 g/mol
LogP6.41
Rot. Bonds7

About 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 170557312) has the molecular formula C34H28N6O4S2 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID170557312
Molecular FormulaC34H28N6O4S2
Molecular Weight648.77 g/mol
Exact Mass648.16
IUPAC Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1
InChIInChI=1S/C34H28N6O4S2/c1-18-12-14-21(15-13-18)30(28-19(2)37-39(31(28)43)33-35-24(16-45-33)22-8-4-6-10-26(22)41)29-20(3)38-40(32(29)44)34-36-25(17-46-34)23-9-5-7-11-27(23)42/h4-17,30,37-38,41-42H,1-3H3
InChIKeyMLRBYLDGPVSWIS-UHFFFAOYSA-N
XLogP6.41
TPSA141.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 170557312) is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1ccc(C(c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is MLRBYLDGPVSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O4S2/c1-18-12-14-21(15-13-18)30(28-19(2)37-39(31(28)43)33-35-24(16-45-33)22-8-4-6-10-26(22)41)29-20(3)38-40(32(29)44)34-36-25(17-46-34)23-9-5-7-11-27(23)42/h4-17,30,37-38,41-42H,1-3H3.
What are the key properties of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 648.77 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-methylphenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 170557312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).