3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H16N4O4S — CID 1422805

IUPAC3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CSC2=NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O4S/c1-26-16-7-5-13(6-8-16)11-21-17(23)12-27-18(21)20-19-10-14-3-2-4-15(9-14)22(24)25/h2-10H,11-12H2,1H3
InChIKeyILZCXRICCIXVAZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 1422805) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID1422805
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CSC2=NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O4S/c1-26-16-7-5-13(6-8-16)11-21-17(23)12-27-18(21)20-19-10-14-3-2-4-15(9-14)22(24)25/h2-10H,11-12H2,1H3
InChIKeyILZCXRICCIXVAZ-UHFFFAOYSA-N
XLogP3.07
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1420863
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
(2E)-3-benzyl-2-[(E)-benzylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6886864
(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6885036
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486560
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847060
(2Z)-3-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699720
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 126241515
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762149

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 1422805) is 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)CSC2=NN=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ILZCXRICCIXVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-26-16-7-5-13(6-8-16)11-21-17(23)12-27-18(21)20-19-10-14-3-2-4-15(9-14)22(24)25/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 384.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1422805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).