(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

C22H25N5O4S — CID 135405000

IUPAC(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
SMILESCc1[nH]n(C2CCC(C)C(C)C2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O
InChIInChI=1S/C22H25N5O4S/c1-11-4-6-15(8-12(11)2)27-21(30)19(13(3)26-27)25-24-16-7-5-14(9-17(16)28)10-18-20(29)23-22(31)32-18/h5,7,9-12,15,26,28H,4,6,8H2,1-3H3,(H,23,29,31)/b18-10-,25-24+
InChIKeyVTORZRMPDATKTC-GUIXEDTBSA-N
MW455.54 g/mol
LogP4.93
Rot. Bonds4

About (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

(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 (PubChem CID 135405000) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135405000
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name(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
SMILESCc1[nH]n(C2CCC(C)C(C)C2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O
InChIInChI=1S/C22H25N5O4S/c1-11-4-6-15(8-12(11)2)27-21(30)19(13(3)26-27)25-24-16-7-5-14(9-17(16)28)10-18-20(29)23-22(31)32-18/h5,7,9-12,15,26,28H,4,6,8H2,1-3H3,(H,23,29,31)/b18-10-,25-24+
InChIKeyVTORZRMPDATKTC-GUIXEDTBSA-N
XLogP4.93
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]n(C2CCC(C)C(C)C2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O.
What is the InChIKey of (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?
The InChIKey is VTORZRMPDATKTC-GUIXEDTBSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-11-4-6-15(8-12(11)2)27-21(30)19(13(3)26-27)25-24-16-7-5-14(9-17(16)28)10-18-20(29)23-22(31)32-18/h5,7,9-12,15,26,28H,4,6,8H2,1-3H3,(H,23,29,31)/b18-10-,25-24+.
What are the key properties of (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?
(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 has a molecular weight of 455.54 g/mol, XLogP of 4.93, 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-(3,4-dimethylcyclohexyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135405000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).