(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

C20H22N4O3S — CID 136678673

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S1)C2
InChIInChI=1S/C20H22N4O3S/c1-19(2)13-8-9-20(19,3)16(11-13)22-23-18-21-17(25)15(28-18)10-12-4-6-14(7-5-12)24(26)27/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,23,25)/b15-10+,22-16-/t13-,20-/m0/s1
InChIKeyLQFAYIHXQNLLRS-WFWPZKHBSA-N
MW398.49 g/mol
LogP4.36
Rot. Bonds3

About (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

(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 (PubChem CID 136678673) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136678673
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S1)C2
InChIInChI=1S/C20H22N4O3S/c1-19(2)13-8-9-20(19,3)16(11-13)22-23-18-21-17(25)15(28-18)10-12-4-6-14(7-5-12)24(26)27/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,23,25)/b15-10+,22-16-/t13-,20-/m0/s1
InChIKeyLQFAYIHXQNLLRS-WFWPZKHBSA-N
XLogP4.36
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxyphenyl)methylidene]-2-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135853912
(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-yloxyphenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135830993
(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
(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
(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
CID 9113913
(2E)-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 135870911
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S1)C2.
What is the InChIKey of (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?
The InChIKey is LQFAYIHXQNLLRS-WFWPZKHBSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-19(2)13-8-9-20(19,3)16(11-13)22-23-18-21-17(25)15(28-18)10-12-4-6-14(7-5-12)24(26)27/h4-7,10,13H,8-9,11H2,1-3H3,(H,21,23,25)/b15-10+,22-16-/t13-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).