2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C13H13F2N3O2S — CID 168574292

IUPAC2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1cc(C=NN=C2NC(=O)CS2)cc(F)c1F
InChIInChI=1S/C13H13F2N3O2S/c1-2-3-20-10-5-8(4-9(14)12(10)15)6-16-18-13-17-11(19)7-21-13/h4-6H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyOMKDUINQAUIEIK-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.31
Rot. Bonds5

About 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574292) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574292
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1cc(C=NN=C2NC(=O)CS2)cc(F)c1F
InChIInChI=1S/C13H13F2N3O2S/c1-2-3-20-10-5-8(4-9(14)12(10)15)6-16-18-13-17-11(19)7-21-13/h4-6H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyOMKDUINQAUIEIK-UHFFFAOYSA-N
XLogP2.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574292) is 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCOc1cc(C=NN=C2NC(=O)CS2)cc(F)c1F.
What is the InChIKey of 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is OMKDUINQAUIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-2-3-20-10-5-8(4-9(14)12(10)15)6-16-18-13-17-11(19)7-21-13/h4-6H,2-3,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 313.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluoro-5-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).