[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate

C19H15BrN2O4S — CID 171128821

IUPAC[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccccc3)c(OCC)c2)S1
InChIInChI=1S/C19H15BrN2O4S/c1-2-25-14-9-11(10-15-17(23)22-19(21)27-15)8-13(20)16(14)26-18(24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,21,22,23)
InChIKeyZUYAKQFRLQJULW-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.21
Rot. Bonds5

About [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate

[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (PubChem CID 171128821) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
PubChem CID171128821
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Name[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccccc3)c(OCC)c2)S1
InChIInChI=1S/C19H15BrN2O4S/c1-2-25-14-9-11(10-15-17(23)22-19(21)27-15)8-13(20)16(14)26-18(24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,21,22,23)
InChIKeyZUYAKQFRLQJULW-UHFFFAOYSA-N
XLogP4.21
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate 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

[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 154792556
[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
CID 171129120
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2885740
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069550
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792293
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 136728288
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131180

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (CID 171128821) is [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is [H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccccc3)c(OCC)c2)S1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is ZUYAKQFRLQJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-2-25-14-9-11(10-15-17(23)22-19(21)27-15)8-13(20)16(14)26-18(24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,21,22,23).
What are the key properties of [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 447.31 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 171128821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).