2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid

C20H15BrN2O6S — CID 137065402

IUPAC2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H15BrN2O6S/c1-28-14-7-12(13(21)9-15(14)29-10-17(24)25)8-16-19(27)23-20(30-16)22-18(26)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,24,25)(H,22,23,26,27)/b16-8-
InChIKeyGYSAQKWGPRZISI-PXNMLYILSA-N
MW491.32 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid (PubChem CID 137065402) has the molecular formula C20H15BrN2O6S and a molecular weight of 491.32 g/mol. Its IUPAC name is 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
PubChem CID137065402
Molecular FormulaC20H15BrN2O6S
Molecular Weight491.32 g/mol
Exact Mass489.98
IUPAC Name2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H15BrN2O6S/c1-28-14-7-12(13(21)9-15(14)29-10-17(24)25)8-16-19(27)23-20(30-16)22-18(26)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,24,25)(H,22,23,26,27)/b16-8-
InChIKeyGYSAQKWGPRZISI-PXNMLYILSA-N
XLogP3.32
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.32
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

N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130910
2-[5-bromo-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135641397
N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137131196
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
N-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130856
ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 137131088
4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567822
N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124589
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131129
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
N-[(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid (CID 137065402) is 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid?
The InChIKey is GYSAQKWGPRZISI-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15BrN2O6S/c1-28-14-7-12(13(21)9-15(14)29-10-17(24)25)8-16-19(27)23-20(30-16)22-18(26)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,24,25)(H,22,23,26,27)/b16-8-.
What are the key properties of 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid has a molecular weight of 491.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137065402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).