2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H16BrN3O2S — CID 168575890

IUPAC2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(COc2ccc(Br)cc2C=NN=C2NC(=O)CS2)c1
InChIInChI=1S/C18H16BrN3O2S/c1-12-3-2-4-13(7-12)10-24-16-6-5-15(19)8-14(16)9-20-22-18-21-17(23)11-25-18/h2-9H,10-11H2,1H3,(H,21,22,23)
InChIKeyFSURAZZSSILNRW-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.89
Rot. Bonds5

About 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575890) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575890
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(COc2ccc(Br)cc2C=NN=C2NC(=O)CS2)c1
InChIInChI=1S/C18H16BrN3O2S/c1-12-3-2-4-13(7-12)10-24-16-6-5-15(19)8-14(16)9-20-22-18-21-17(23)11-25-18/h2-9H,10-11H2,1H3,(H,21,22,23)
InChIKeyFSURAZZSSILNRW-UHFFFAOYSA-N
XLogP3.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575879
2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576289
2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641769
(2Z)-2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135528391
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573992
2-[(E)-(3-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929831
2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576314
2-[[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574079
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575792
2-[2-[[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621020

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575890) is 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cccc(COc2ccc(Br)cc2C=NN=C2NC(=O)CS2)c1.
What is the InChIKey of 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is FSURAZZSSILNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-12-3-2-4-13(7-12)10-24-16-6-5-15(19)8-14(16)9-20-22-18-21-17(23)11-25-18/h2-9H,10-11H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 418.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).