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

C18H15N3O3S — CID 172920526

IUPAC[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/N=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C18H15N3O3S/c1-12-2-6-14(7-3-12)17(23)24-15-8-4-13(5-9-15)10-19-21-18-20-16(22)11-25-18/h2-10H,11H2,1H3,(H,20,21,22)/b19-10+
InChIKeyFMCFXEXNQBBDHC-VXLYETTFSA-N
MW353.40 g/mol
LogP2.77
Rot. Bonds4

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

[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 172920526) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID172920526
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/N=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C18H15N3O3S/c1-12-2-6-14(7-3-12)17(23)24-15-8-4-13(5-9-15)10-19-21-18-20-16(22)11-25-18/h2-10H,11H2,1H3,(H,20,21,22)/b19-10+
InChIKeyFMCFXEXNQBBDHC-VXLYETTFSA-N
XLogP2.77
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 135736980
[4-[(E)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 135484396
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 135779848
[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 135531870
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 172920527
2-[[4-(4-methylphenoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575298
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 135802946
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 172920526) is [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N/N=C3NC(=O)CS3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is FMCFXEXNQBBDHC-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12-2-6-14(7-3-12)17(23)24-15-8-4-13(5-9-15)10-19-21-18-20-16(22)11-25-18/h2-10H,11H2,1H3,(H,20,21,22)/b19-10+.
What are the key properties of [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 353.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 172920526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).