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

C18H15N3O4S — CID 168575839

IUPAC[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-24-15-9-12(10-19-21-18-20-16(22)11-26-18)7-8-14(15)25-17(23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyAOBGHRBJKJNCIE-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.47
Rot. Bonds5

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

[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 168575839) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID168575839
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-24-15-9-12(10-19-21-18-20-16(22)11-26-18)7-8-14(15)25-17(23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyAOBGHRBJKJNCIE-UHFFFAOYSA-N
XLogP2.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 135905962
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 135457179
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
4-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 168576566
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 135736980
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573975
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
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] benzoate?
The IUPAC name of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate (CID 168575839) is [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate is COc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is AOBGHRBJKJNCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-24-15-9-12(10-19-21-18-20-16(22)11-26-18)7-8-14(15)25-17(23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,22).
What are the key properties of [2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 369.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] benzoate is sourced from PubChem (CID 168575839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).