About (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 122630432) has the molecular formula C35H54N4OS
and a molecular weight of 578.91 g/mol. Its IUPAC name is (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
Molecular Properties
| Compound Name | (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one |
|---|
| PubChem CID | 122630432 |
|---|
| Molecular Formula | C35H54N4OS |
|---|
| Molecular Weight | 578.91 g/mol |
|---|
| Exact Mass | 578.40 |
|---|
| IUPAC Name | (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one |
|---|
| SMILES | CCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)s1 |
|---|
| InChI | InChI=1S/C35H54N4OS/c1-10-14-16-27(12-3)23-38(24-28(13-4)17-15-11-2)34-36-32(35(7,8)9)31(41-34)22-30-26(6)37-39(33(30)40)29-20-18-25(5)19-21-29/h18-22,27-28H,10-17,23-24H2,1-9H3/b30-22- |
|---|
| InChIKey | GYJCUKHUOKUMOE-SWKFRHMKSA-N |
|---|
| XLogP | 9.79 |
|---|
| TPSA | 48.80 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.91 |
| LogP ≤ 5 | 9.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 122630432) is (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is CCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)s1.
What is the InChIKey of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is GYJCUKHUOKUMOE-SWKFRHMKSA-N. The full InChI is InChI=1S/C35H54N4OS/c1-10-14-16-27(12-3)23-38(24-28(13-4)17-15-11-2)34-36-32(35(7,8)9)31(41-34)22-30-26(6)37-39(33(30)40)29-20-18-25(5)19-21-29/h18-22,27-28H,10-17,23-24H2,1-9H3/b30-22-.
What are the key properties of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 578.91 g/mol, XLogP of 9.79, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 122630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).