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

C19H15BrN2O5S — CID 135567822

IUPAC4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1OC
InChIInChI=1S/C19H15BrN2O5S/c1-26-14-7-11(13(20)9-15(14)27-2)8-16-17(23)22-19(28-16)21-12-5-3-10(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b16-8-
InChIKeyUHYGDLGHHBWUCF-PXNMLYILSA-N
MW463.31 g/mol
LogP4.06
Rot. Bonds5

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

4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135567822) has the molecular formula C19H15BrN2O5S and a molecular weight of 463.31 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135567822
Molecular FormulaC19H15BrN2O5S
Molecular Weight463.31 g/mol
Exact Mass461.99
IUPAC Name4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1OC
InChIInChI=1S/C19H15BrN2O5S/c1-26-14-7-11(13(20)9-15(14)27-2)8-16-17(23)22-19(28-16)21-12-5-3-10(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b16-8-
InChIKeyUHYGDLGHHBWUCF-PXNMLYILSA-N
XLogP4.06
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 54.06
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

2-[5-bromo-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135641397
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080980
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139154
4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567857
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137081102
2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137080102
(5Z)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137043975
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137051074
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
CID 137065402
(5Z)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021472
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 137075342

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135567822) is 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1OC.
What is the InChIKey of 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is UHYGDLGHHBWUCF-PXNMLYILSA-N. The full InChI is InChI=1S/C19H15BrN2O5S/c1-26-14-7-11(13(20)9-15(14)27-2)8-16-17(23)22-19(28-16)21-12-5-3-10(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b16-8-.
What are the key properties of 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 463.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).