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

C17H12BrN3O3S — CID 135802946

IUPAC[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C1CS/C(=N\N=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)N1
InChIInChI=1S/C17H12BrN3O3S/c18-13-3-1-2-12(8-13)16(23)24-14-6-4-11(5-7-14)9-19-21-17-20-15(22)10-25-17/h1-9H,10H2,(H,20,21,22)
InChIKeyAJYFXOVTMAHYNR-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.22
Rot. Bonds4

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

[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 135802946) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID135802946
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C1CS/C(=N\N=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)N1
InChIInChI=1S/C17H12BrN3O3S/c18-13-3-1-2-12(8-13)16(23)24-14-6-4-11(5-7-14)9-19-21-17-20-15(22)10-25-17/h1-9H,10H2,(H,20,21,22)
InChIKeyAJYFXOVTMAHYNR-UHFFFAOYSA-N
XLogP3.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.22
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-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 172920527
[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-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 135736980
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 172920526
2-[(E)-(3-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929831
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
[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-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
2-[(3,5-dibromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576393

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 135802946) is [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C1CS/C(=N\N=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)N1.
What is the InChIKey of [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is AJYFXOVTMAHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c18-13-3-1-2-12(8-13)16(23)24-14-6-4-11(5-7-14)9-19-21-17-20-15(22)10-25-17/h1-9H,10H2,(H,20,21,22).
What are the key properties of [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 418.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 135802946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).