3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H19BrN2O5S — CID 136728288

IUPAC3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C21H19BrN2O5S/c1-3-28-16-9-12(8-15(22)18(16)29-4-2)10-17-19(25)24-21(30-17)23-14-7-5-6-13(11-14)20(26)27/h5-11H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b17-10+
InChIKeySQVXDIYEHMFLBA-LICLKQGHSA-N
MW491.36 g/mol
LogP4.84
Rot. Bonds7

About 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 136728288) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID136728288
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C21H19BrN2O5S/c1-3-28-16-9-12(8-15(22)18(16)29-4-2)10-17-19(25)24-21(30-17)23-14-7-5-6-13(11-14)20(26)27/h5-11H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b17-10+
InChIKeySQVXDIYEHMFLBA-LICLKQGHSA-N
XLogP4.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.84
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

5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227823
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062899
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 137074962
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5Z)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074152
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051182
3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765773
3-[[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227741

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 136728288) is 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)NC2=O)cc(Br)c1OCC.
What is the InChIKey of 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is SQVXDIYEHMFLBA-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-3-28-16-9-12(8-15(22)18(16)29-4-2)10-17-19(25)24-21(30-17)23-14-7-5-6-13(11-14)20(26)27/h5-11H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b17-10+.
What are the key properties of 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 491.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 136728288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).