5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one

C12H10Br2N2O2S — CID 136656839

IUPAC5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(=Cc2cc(Br)cc(Br)c2OC)S1
InChIInChI=1S/C12H10Br2N2O2S/c1-15-12-16-11(17)9(19-12)4-6-3-7(13)5-8(14)10(6)18-2/h3-5H,1-2H3,(H,15,16,17)
InChIKeySMEXDGPOJDSRMO-UHFFFAOYSA-N
MW406.10 g/mol
LogP3.41
Rot. Bonds2

About 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one

5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 136656839) has the molecular formula C12H10Br2N2O2S and a molecular weight of 406.10 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
PubChem CID136656839
Molecular FormulaC12H10Br2N2O2S
Molecular Weight406.10 g/mol
Exact Mass403.88
IUPAC Name5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(=Cc2cc(Br)cc(Br)c2OC)S1
InChIInChI=1S/C12H10Br2N2O2S/c1-15-12-16-11(17)9(19-12)4-6-3-7(13)5-8(14)10(6)18-2/h3-5H,1-2H3,(H,15,16,17)
InChIKeySMEXDGPOJDSRMO-UHFFFAOYSA-N
XLogP3.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020140
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895791
5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135442315
(5Z)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137140305
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3096391
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
1-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9350913
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645921
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135488680
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137155744
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5Z)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074500

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one (CID 136656839) is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\NC(=O)C(=Cc2cc(Br)cc(Br)c2OC)S1.
What is the InChIKey of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is SMEXDGPOJDSRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O2S/c1-15-12-16-11(17)9(19-12)4-6-3-7(13)5-8(14)10(6)18-2/h3-5H,1-2H3,(H,15,16,17).
What are the key properties of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 406.10 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136656839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).