(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C21H25N3O2S — CID 135853912

IUPAC(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\N=C3\CC4CCC3(C)C4(C)C)NC2=O)cc1
InChIInChI=1S/C21H25N3O2S/c1-20(2)14-9-10-21(20,3)17(12-14)23-24-19-22-18(25)16(27-19)11-13-5-7-15(26-4)8-6-13/h5-8,11,14H,9-10,12H2,1-4H3,(H,22,24,25)/b16-11+,23-17-
InChIKeyHFZAWWOBQBBLGO-CSMLLFHVSA-N
MW383.52 g/mol
LogP4.46
Rot. Bonds3

About (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135853912) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135853912
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\N=C3\CC4CCC3(C)C4(C)C)NC2=O)cc1
InChIInChI=1S/C21H25N3O2S/c1-20(2)14-9-10-21(20,3)17(12-14)23-24-19-22-18(25)16(27-19)11-13-5-7-15(26-4)8-6-13/h5-8,11,14H,9-10,12H2,1-4H3,(H,22,24,25)/b16-11+,23-17-
InChIKeyHFZAWWOBQBBLGO-CSMLLFHVSA-N
XLogP4.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2E,5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135830993
(2Z,5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136715969
(2E,5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135948738
(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136678673
(2E,5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135627098
(2E,5E)-5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135914572
5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135479056
(5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136745016
5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135418836
(2E,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505964
5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135498361
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135853912) is (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\N=C3\CC4CCC3(C)C4(C)C)NC2=O)cc1.
What is the InChIKey of (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is HFZAWWOBQBBLGO-CSMLLFHVSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-20(2)14-9-10-21(20,3)17(12-14)23-24-19-22-18(25)16(27-19)11-13-5-7-15(26-4)8-6-13/h5-8,11,14H,9-10,12H2,1-4H3,(H,22,24,25)/b16-11+,23-17-.
What are the key properties of (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 383.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135853912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).