2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C13H13Br2N3O2S — CID 168575488

IUPAC2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)Oc1c(Br)cc(Br)cc1C=NN=C1NC(=O)CS1
InChIInChI=1S/C13H13Br2N3O2S/c1-7(2)20-12-8(3-9(14)4-10(12)15)5-16-18-13-17-11(19)6-21-13/h3-5,7H,6H2,1-2H3,(H,17,18,19)
InChIKeyVHMANLVPEFEGEK-UHFFFAOYSA-N
MW435.14 g/mol
LogP3.55
Rot. Bonds4

About 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575488) has the molecular formula C13H13Br2N3O2S and a molecular weight of 435.14 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575488
Molecular FormulaC13H13Br2N3O2S
Molecular Weight435.14 g/mol
Exact Mass432.91
IUPAC Name2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)Oc1c(Br)cc(Br)cc1C=NN=C1NC(=O)CS1
InChIInChI=1S/C13H13Br2N3O2S/c1-7(2)20-12-8(3-9(14)4-10(12)15)5-16-18-13-17-11(19)6-21-13/h3-5,7H,6H2,1-2H3,(H,17,18,19)
InChIKeyVHMANLVPEFEGEK-UHFFFAOYSA-N
XLogP3.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.14
LogP ≤ 53.55
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-[(3,5-dibromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576393
2-[(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573861
(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazine
CID 168530791
2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574692
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
CID 168575415
2-[(3,5-dibromo-2-hydroxy-4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573853
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573975
(2E)-2-[(E)-(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135666878
(2Z)-2-[(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135892890
2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574626
2-[(4-bromo-2,3-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576442
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575488) is 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)Oc1c(Br)cc(Br)cc1C=NN=C1NC(=O)CS1.
What is the InChIKey of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is VHMANLVPEFEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O2S/c1-7(2)20-12-8(3-9(14)4-10(12)15)5-16-18-13-17-11(19)6-21-13/h3-5,7H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 435.14 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).