[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

C19H16N2O6S — CID 1383952

IUPAC[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O
InChIInChI=1S/C19H16N2O6S/c1-26-15-8-11(10-20-12-3-5-13(22)6-4-12)2-7-14(15)27-17(23)9-16-18(24)21-19(25)28-16/h2-8,10,16,22H,9H2,1H3,(H,21,24,25)/b20-10+/t16-/m1/s1
InChIKeyXKZHTSIJARHMQG-OVEPSTSESA-N
MW400.41 g/mol
LogP2.80
Rot. Bonds6

About [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 1383952) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID1383952
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O
InChIInChI=1S/C19H16N2O6S/c1-26-15-8-11(10-20-12-3-5-13(22)6-4-12)2-7-14(15)27-17(23)9-16-18(24)21-19(25)28-16/h2-8,10,16,22H,9H2,1H3,(H,21,24,25)/b20-10+/t16-/m1/s1
InChIKeyXKZHTSIJARHMQG-OVEPSTSESA-N
XLogP2.80
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 4287692
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581458
[4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 3479448
[4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 7902575
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581452
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 43842437
[4-[(4-chlorophenyl)iminomethyl]-2-methoxyphenyl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
CID 3046143

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 1383952) is [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is COc1cc(/C=N/c2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O.
What is the InChIKey of [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is XKZHTSIJARHMQG-OVEPSTSESA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-26-15-8-11(10-20-12-3-5-13(22)6-4-12)2-7-14(15)27-17(23)9-16-18(24)21-19(25)28-16/h2-8,10,16,22H,9H2,1H3,(H,21,24,25)/b20-10+/t16-/m1/s1.
What are the key properties of [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 400.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 1383952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).