ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

C19H15BrN2O4S — CID 16633457

IUPACethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2cc(Br)ccc2O)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-2-26-18(25)11-3-6-14(7-4-11)22-17(24)16(27-19(22)21)10-12-9-13(20)5-8-15(12)23/h3-10,21,23H,2H2,1H3/b16-10-,21-19-
InChIKeyODEVJFYZGGWISI-STCVOBJUSA-N
MW447.31 g/mol
LogP4.39
Rot. Bonds4

About ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 16633457) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
PubChem CID16633457
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Nameethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2cc(Br)ccc2O)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-2-26-18(25)11-3-6-14(7-4-11)22-17(24)16(27-19(22)21)10-12-9-13(20)5-8-15(12)23/h3-10,21,23H,2H2,1H3/b16-10-,21-19-
InChIKeyODEVJFYZGGWISI-STCVOBJUSA-N
XLogP4.39
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.39
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'}

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Related Compounds

ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633477
ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 1227090
ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633464
ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633462
ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633446
ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 5292862
(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 16633587
(5Z)-5-[(4-bromophenyl)methylidene]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 16633173
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633209
2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16633147
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-imino-3-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 16633278

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 16633457) is ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2cc(Br)ccc2O)C(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is ODEVJFYZGGWISI-STCVOBJUSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-2-26-18(25)11-3-6-14(7-4-11)22-17(24)16(27-19(22)21)10-12-9-13(20)5-8-15(12)23/h3-10,21,23H,2H2,1H3/b16-10-,21-19-.
What are the key properties of ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 447.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 16633457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).