[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

C19H17N3O5S — CID 135457179

IUPAC[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C19H17N3O5S/c1-25-14-6-4-3-5-13(14)18(24)27-15-8-7-12(9-16(15)26-2)10-20-22-19-21-17(23)11-28-19/h3-10H,11H2,1-2H3,(H,21,22,23)
InChIKeyIOBIZNVHDGKAQB-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.48
Rot. Bonds6

About [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 135457179) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID135457179
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C19H17N3O5S/c1-25-14-6-4-3-5-13(14)18(24)27-15-8-7-12(9-16(15)26-2)10-20-22-19-21-17(23)11-28-19/h3-10H,11H2,1-2H3,(H,21,22,23)
InChIKeyIOBIZNVHDGKAQB-UHFFFAOYSA-N
XLogP2.48
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 168575839
[2-methoxy-4-[(Z)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 135905962
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573975
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576314
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl acetate
CID 168576098
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576322
4-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 168576566
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564
[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168575824

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 135457179) is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is COc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is IOBIZNVHDGKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-25-14-6-4-3-5-13(14)18(24)27-15-8-7-12(9-16(15)26-2)10-20-22-19-21-17(23)11-28-19/h3-10H,11H2,1-2H3,(H,21,22,23).
What are the key properties of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 399.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 135457179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).