ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C23H23BrN2O5S — CID 4574856

IUPACethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(CCOC)C1=O
InChIInChI=1S/C23H23BrN2O5S/c1-3-30-21(27)15-31-19-10-9-17(24)13-16(19)14-20-22(28)26(11-12-29-2)23(32-20)25-18-7-5-4-6-8-18/h4-10,13-14H,3,11-12,15H2,1-2H3/b20-14?,25-23-
InChIKeyCBBZIEBDAUDEEX-BXXGMMJLSA-N
MW519.42 g/mol
LogP4.64
Rot. Bonds9

About ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 4574856) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID4574856
Molecular FormulaC23H23BrN2O5S
Molecular Weight519.42 g/mol
Exact Mass518.05
IUPAC Nameethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(CCOC)C1=O
InChIInChI=1S/C23H23BrN2O5S/c1-3-30-21(27)15-31-19-10-9-17(24)13-16(19)14-20-22(28)26(11-12-29-2)23(32-20)25-18-7-5-4-6-8-18/h4-10,13-14H,3,11-12,15H2,1-2H3/b20-14?,25-23-
InChIKeyCBBZIEBDAUDEEX-BXXGMMJLSA-N
XLogP4.64
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4204115
methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6531113
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5092078
methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126241652
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3906934
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097831
2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 2858270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 4574856) is ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(CCOC)C1=O.
What is the InChIKey of ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is CBBZIEBDAUDEEX-BXXGMMJLSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-3-30-21(27)15-31-19-10-9-17(24)13-16(19)14-20-22(28)26(11-12-29-2)23(32-20)25-18-7-5-4-6-8-18/h4-10,13-14H,3,11-12,15H2,1-2H3/b20-14?,25-23-.
What are the key properties of ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 519.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4574856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).