(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H24N4O4S — CID 19246950

IUPAC(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(/C=C2\S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C26H24N4O4S/c1-26(2,3)20-11-9-18(10-12-20)15-23-24(31)29(17-22-8-5-13-34-22)25(35-23)28-27-16-19-6-4-7-21(14-19)30(32)33/h4-16H,17H2,1-3H3/b23-15-,27-16-,28-25+
InChIKeyCTTFUNXFFMYCIT-FIYGZRHCSA-N
MW488.57 g/mol
LogP5.99
Rot. Bonds6

About (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 19246950) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID19246950
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(/C=C2\S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C26H24N4O4S/c1-26(2,3)20-11-9-18(10-12-20)15-23-24(31)29(17-22-8-5-13-34-22)25(35-23)28-27-16-19-6-4-7-21(14-19)30(32)33/h4-16H,17H2,1-3H3/b23-15-,27-16-,28-25+
InChIKeyCTTFUNXFFMYCIT-FIYGZRHCSA-N
XLogP5.99
TPSA101.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2Z,5Z)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16963382
(2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135996178
(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 19246663
(2Z,5Z)-2-[(E)-benzylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16627475
(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 19246750
(2E,5Z)-3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylidene]-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 19246134
(2E,5Z)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 19245959
(2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16963390
(2Z,5Z)-3-(furan-2-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16628572
(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 19246958
(2Z,5Z)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16627706
(2E,5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 19246997

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 19246950) is (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(/C=C2\S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is CTTFUNXFFMYCIT-FIYGZRHCSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-26(2,3)20-11-9-18(10-12-20)15-23-24(31)29(17-22-8-5-13-34-22)25(35-23)28-27-16-19-6-4-7-21(14-19)30(32)33/h4-16H,17H2,1-3H3/b23-15-,27-16-,28-25+.
What are the key properties of (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 488.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(4-tert-butylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).