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

C12H11BrN2O3S2 — CID 137068648

IUPAC3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
InChIInChI=1S/C12H11BrN2O3S2/c1-2-18-9-4-7(3-8(13)11(9)17)5-14-15-10(16)6-20-12(15)19/h3-5,17H,2,6H2,1H3/b14-5+
InChIKeyCNVCOQKVAMISPE-LHHJGKSTSA-N
MW375.27 g/mol
LogP2.75
Rot. Bonds4

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

3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137068648) has the molecular formula C12H11BrN2O3S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID137068648
Molecular FormulaC12H11BrN2O3S2
Molecular Weight375.27 g/mol
Exact Mass373.94
IUPAC Name3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
InChIInChI=1S/C12H11BrN2O3S2/c1-2-18-9-4-7(3-8(13)11(9)17)5-14-15-10(16)6-20-12(15)19/h3-5,17H,2,6H2,1H3/b14-5+
InChIKeyCNVCOQKVAMISPE-LHHJGKSTSA-N
XLogP2.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.75
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'}

Analyze 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)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

Related Compounds

3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350323
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136723060
3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352682
ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate
CID 126334141
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135690930
3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353179
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786839
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137068648) is 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O.
What is the InChIKey of 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CNVCOQKVAMISPE-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN2O3S2/c1-2-18-9-4-7(3-8(13)11(9)17)5-14-15-10(16)6-20-12(15)19/h3-5,17H,2,6H2,1H3/b14-5+.
What are the key properties of 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137068648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).