2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H16N4O5S — CID 168575203

IUPAC2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)cc1OCc1ccccc1
InChIInChI=1S/C18H16N4O5S/c1-26-15-8-14(22(24)25)13(9-19-21-18-20-17(23)11-28-18)7-16(15)27-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyAXNBECZJIDSYTG-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.74
Rot. Bonds7

About 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575203) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575203
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)cc1OCc1ccccc1
InChIInChI=1S/C18H16N4O5S/c1-26-15-8-14(22(24)25)13(9-19-21-18-20-17(23)11-28-18)7-16(15)27-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyAXNBECZJIDSYTG-UHFFFAOYSA-N
XLogP2.74
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576314
2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574455
4-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 168576566
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576289
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564
2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641769
(2Z)-2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135528391
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575203) is 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)cc1OCc1ccccc1.
What is the InChIKey of 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is AXNBECZJIDSYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-26-15-8-14(22(24)25)13(9-19-21-18-20-17(23)11-28-18)7-16(15)27-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).