2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C20H18N2O6S — CID 135541018

IUPAC2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O6S/c1-27-14-7-12(8-15(28-2)18(14)25)9-16-19(26)22-20(29-16)21-13-5-3-11(4-6-13)10-17(23)24/h3-9,25H,10H2,1-2H3,(H,23,24)(H,21,22,26)/b16-9+
InChIKeyKYJBXILHVYTVQJ-CXUHLZMHSA-N
MW414.44 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541018) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541018
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O6S/c1-27-14-7-12(8-15(28-2)18(14)25)9-16-19(26)22-20(29-16)21-13-5-3-11(4-6-13)10-17(23)24/h3-9,25H,10H2,1-2H3,(H,23,24)(H,21,22,26)/b16-9+
InChIKeyKYJBXILHVYTVQJ-CXUHLZMHSA-N
XLogP2.93
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
(5E)-2-(4-hydroxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135714933
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020418
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135541092
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541018) is 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is COc1cc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)cc(OC)c1O.
What is the InChIKey of 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is KYJBXILHVYTVQJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-27-14-7-12(8-15(28-2)18(14)25)9-16-19(26)22-20(29-16)21-13-5-3-11(4-6-13)10-17(23)24/h3-9,25H,10H2,1-2H3,(H,23,24)(H,21,22,26)/b16-9+.
What are the key properties of 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 414.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).