3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11BrN2O3S2 — CID 163320538

IUPAC3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(/C=N/N2C(=O)CSC2=S)cc1OC
InChIInChI=1S/C12H11BrN2O3S2/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-15-11(16)6-20-12(15)19/h3-5H,6H2,1-2H3/b14-5+
InChIKeyKCCDYTQVSXFUJM-LHHJGKSTSA-N
MW375.27 g/mol
LogP2.66
Rot. Bonds4

About 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 163320538) has the molecular formula C12H11BrN2O3S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID163320538
Molecular FormulaC12H11BrN2O3S2
Molecular Weight375.27 g/mol
Exact Mass373.94
IUPAC Name3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(/C=N/N2C(=O)CSC2=S)cc1OC
InChIInChI=1S/C12H11BrN2O3S2/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-15-11(16)6-20-12(15)19/h3-5H,6H2,1-2H3/b14-5+
InChIKeyKCCDYTQVSXFUJM-LHHJGKSTSA-N
XLogP2.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 163320538) is 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(Br)c(/C=N/N2C(=O)CSC2=S)cc1OC.
What is the InChIKey of 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KCCDYTQVSXFUJM-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN2O3S2/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-15-11(16)6-20-12(15)19/h3-5H,6H2,1-2H3/b14-5+.
What are the key properties of 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 163320538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).