(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H21N5O4S — CID 135474669

IUPAC(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1[nH]n(C2CCCCC2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O
InChIInChI=1S/C20H21N5O4S/c1-11-17(19(28)25(24-11)13-5-3-2-4-6-13)23-22-14-8-7-12(9-15(14)26)10-16-18(27)21-20(29)30-16/h7-10,13,24,26H,2-6H2,1H3,(H,21,27,29)/b16-10-,23-22+
InChIKeyGCOWZDRKVRABPL-JIUMWLTHSA-N
MW427.49 g/mol
LogP4.43
Rot. Bonds4

About (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 135474669) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID135474669
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1[nH]n(C2CCCCC2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O
InChIInChI=1S/C20H21N5O4S/c1-11-17(19(28)25(24-11)13-5-3-2-4-6-13)23-22-14-8-7-12(9-15(14)26)10-16-18(27)21-20(29)30-16/h7-10,13,24,26H,2-6H2,1H3,(H,21,27,29)/b16-10-,23-22+
InChIKeyGCOWZDRKVRABPL-JIUMWLTHSA-N
XLogP4.43
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[4-[[2-(3,4-dimethylcyclohexyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 135405000
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
(5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135461393
(5E)-2-cyclopentylimino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136759026
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158310283
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 135474669) is (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1[nH]n(C2CCCCC2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O.
What is the InChIKey of (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GCOWZDRKVRABPL-JIUMWLTHSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-11-17(19(28)25(24-11)13-5-3-2-4-6-13)23-22-14-8-7-12(9-15(14)26)10-16-18(27)21-20(29)30-16/h7-10,13,24,26H,2-6H2,1H3,(H,21,27,29)/b16-10-,23-22+.
What are the key properties of (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135474669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).