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

C11H9BrN2O3S2 — CID 135519939

IUPAC3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S2/c1-17-8-3-6(2-7(12)10(8)16)4-13-14-9(15)5-19-11(14)18/h2-4,16H,5H2,1H3/b13-4+
InChIKeyCCGVPHHVIDJTAS-YIXHJXPBSA-N
MW361.24 g/mol
LogP2.36
Rot. Bonds3

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

3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135519939) has the molecular formula C11H9BrN2O3S2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135519939
Molecular FormulaC11H9BrN2O3S2
Molecular Weight361.24 g/mol
Exact Mass359.92
IUPAC Name3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S2/c1-17-8-3-6(2-7(12)10(8)16)4-13-14-9(15)5-19-11(14)18/h2-4,16H,5H2,1H3/b13-4+
InChIKeyCCGVPHHVIDJTAS-YIXHJXPBSA-N
XLogP2.36
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

3-[(4-Hydroxy-3-methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 135411613
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
2-bromo-6-methoxy-4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135519890
2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
CID 135519891
CID 56642851
CID 56642851
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
(E)-2((E)-(3-Bromo-4,5-dimethoxybenzylidene)hydrazono) thiazolidine-4-one (7)
CID 137014975
3-[(1E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-azavinyl]-2-thioxo-1,3-thiazolidin-4-one
CID 135736469
2-bromo-4-[(E)-(dimethylhydrazinylidene)methyl]-6-methoxyphenol
CID 135675965
(5E)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 5944007
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)-2-(phenylsulfanyl)acetohydrazide
CID 135479233
(e)-3-((2-Bromo-4,5-dimethoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320538

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135519939) is 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O.
What is the InChIKey of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CCGVPHHVIDJTAS-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H9BrN2O3S2/c1-17-8-3-6(2-7(12)10(8)16)4-13-14-9(15)5-19-11(14)18/h2-4,16H,5H2,1H3/b13-4+.
What are the key properties of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135519939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).