(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one

C32H56N4OS — CID 122630443

IUPAC(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(C)N=C2C(C)(C)C)s1
InChIInChI=1S/C32H56N4OS/c1-12-16-18-23(14-3)21-36(22-24(15-4)19-17-13-2)30-33-28(32(8,9)10)26(38-30)20-25-27(31(5,6)7)34-35(11)29(25)37/h20,23-24H,12-19,21-22H2,1-11H3/b25-20-
InChIKeyYCZGPYFBJXZSEC-QQTULTPQSA-N
MW544.89 g/mol
LogP8.94
Rot. Bonds14

About (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one

(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one (PubChem CID 122630443) has the molecular formula C32H56N4OS and a molecular weight of 544.89 g/mol. Its IUPAC name is (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
PubChem CID122630443
Molecular FormulaC32H56N4OS
Molecular Weight544.89 g/mol
Exact Mass544.42
IUPAC Name(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(C)N=C2C(C)(C)C)s1
InChIInChI=1S/C32H56N4OS/c1-12-16-18-23(14-3)21-36(22-24(15-4)19-17-13-2)30-33-28(32(8,9)10)26(38-30)20-25-27(31(5,6)7)34-35(11)29(25)37/h20,23-24H,12-19,21-22H2,1-11H3/b25-20-
InChIKeyYCZGPYFBJXZSEC-QQTULTPQSA-N
XLogP8.94
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butyl-2-methylpyrazol-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

Related Compounds

(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
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90207962
2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
CID 90207933
N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide
CID 122658840
N-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-3-cyano-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]-N-methyladamantane-1-carboxamide
CID 123483456
(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 146569345
2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
CID 137409231
4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
CID 177105842
2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde
CID 62765416
4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
CID 55112984
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90213659

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-tert-butyl-2-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one (CID 122630443) is (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-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-tert-butyl-2-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one is CCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(C)N=C2C(C)(C)C)s1.
What is the InChIKey of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one?
The InChIKey is YCZGPYFBJXZSEC-QQTULTPQSA-N. The full InChI is InChI=1S/C32H56N4OS/c1-12-16-18-23(14-3)21-36(22-24(15-4)19-17-13-2)30-33-28(32(8,9)10)26(38-30)20-25-27(31(5,6)7)34-35(11)29(25)37/h20,23-24H,12-19,21-22H2,1-11H3/b25-20-.
What are the key properties of (4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one?
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one has a molecular weight of 544.89 g/mol, XLogP of 8.94, 14 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-tert-butyl-2-methylpyrazol-3-one is sourced from PubChem (CID 122630443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).