4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid

C14H14N4O6S — CID 168573979

IUPAC4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)c1
InChIInChI=1S/C14H14N4O6S/c19-12-8-25-14(16-12)17-15-7-9-6-10(3-4-11(9)18(22)23)24-5-1-2-13(20)21/h3-4,6-7H,1-2,5,8H2,(H,20,21)(H,16,17,19)
InChIKeyZGZAJLSFZFKGPY-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.39
Rot. Bonds8

About 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid

4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid (PubChem CID 168573979) has the molecular formula C14H14N4O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
PubChem CID168573979
Molecular FormulaC14H14N4O6S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)c1
InChIInChI=1S/C14H14N4O6S/c19-12-8-25-14(16-12)17-15-7-9-6-10(3-4-11(9)18(22)23)24-5-1-2-13(20)21/h3-4,6-7H,1-2,5,8H2,(H,20,21)(H,16,17,19)
InChIKeyZGZAJLSFZFKGPY-UHFFFAOYSA-N
XLogP1.39
TPSA143.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(2-methoxyethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576478
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575203
methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate
CID 168574877
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
CID 70414611
2-[(4-methyl-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576284
4-nitro-2-[(Z)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenolate
CID 135851503
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573860
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574677

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid (CID 168573979) is 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc([N+](=O)[O-])c(C=NN=C2NC(=O)CS2)c1.
What is the InChIKey of 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid?
The InChIKey is ZGZAJLSFZFKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6S/c19-12-8-25-14(16-12)17-15-7-9-6-10(3-4-11(9)18(22)23)24-5-1-2-13(20)21/h3-4,6-7H,1-2,5,8H2,(H,20,21)(H,16,17,19).
What are the key properties of 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid?
4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid has a molecular weight of 366.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 168573979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).