3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H9BrN2O2S2 — CID 56642851

IUPAC3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br
InChIInChI=1S/C11H9BrN2O2S2/c1-16-9-3-2-7(4-8(9)12)5-13-14-10(15)6-18-11(14)17/h2-5H,6H2,1H3/b13-5+
InChIKeyGKFJSWRNHPSUPJ-WLRTZDKTSA-N
MW345.24 g/mol
LogP2.65
Rot. Bonds3

About 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 56642851) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID56642851
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br
InChIInChI=1S/C11H9BrN2O2S2/c1-16-9-3-2-7(4-8(9)12)5-13-14-10(15)6-18-11(14)17/h2-5H,6H2,1H3/b13-5+
InChIKeyGKFJSWRNHPSUPJ-WLRTZDKTSA-N
XLogP2.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 56642851) is 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br.
What is the InChIKey of 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GKFJSWRNHPSUPJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c1-16-9-3-2-7(4-8(9)12)5-13-14-10(15)6-18-11(14)17/h2-5H,6H2,1H3/b13-5+.
What are the key properties of 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 345.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 56642851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).