3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid

C24H20N2O4S — CID 135541021

IUPAC3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid
SMILESCOc1ccc2cc(/C=C3/S/C(=N\c4ccc(CCC(=O)O)cc4)NC3=O)ccc2c1
InChIInChI=1S/C24H20N2O4S/c1-30-20-10-7-17-12-16(2-6-18(17)14-20)13-21-23(29)26-24(31-21)25-19-8-3-15(4-9-19)5-11-22(27)28/h2-4,6-10,12-14H,5,11H2,1H3,(H,27,28)(H,25,26,29)/b21-13+
InChIKeyPWVZDZQWTCZZOT-FYJGNVAPSA-N
MW432.50 g/mol
LogP4.76
Rot. Bonds6

About 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid

3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid (PubChem CID 135541021) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid
PubChem CID135541021
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid
SMILESCOc1ccc2cc(/C=C3/S/C(=N\c4ccc(CCC(=O)O)cc4)NC3=O)ccc2c1
InChIInChI=1S/C24H20N2O4S/c1-30-20-10-7-17-12-16(2-6-18(17)14-20)13-21-23(29)26-24(31-21)25-19-8-3-15(4-9-19)5-11-22(27)28/h2-4,6-10,12-14H,5,11H2,1H3,(H,27,28)(H,25,26,29)/b21-13+
InChIKeyPWVZDZQWTCZZOT-FYJGNVAPSA-N
XLogP4.76
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
sodium;N-(4-chlorophenyl)sulfonyl-2-[4-[[5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide;hydride
CID 173122628
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137051049
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050423
2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541018
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
(5Z)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137121234

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid (CID 135541021) is 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid is COc1ccc2cc(/C=C3/S/C(=N\c4ccc(CCC(=O)O)cc4)NC3=O)ccc2c1.
What is the InChIKey of 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid?
The InChIKey is PWVZDZQWTCZZOT-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-30-20-10-7-17-12-16(2-6-18(17)14-20)13-21-23(29)26-24(31-21)25-19-8-3-15(4-9-19)5-11-22(27)28/h2-4,6-10,12-14H,5,11H2,1H3,(H,27,28)(H,25,26,29)/b21-13+.
What are the key properties of 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid?
3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]propanoic acid is sourced from PubChem (CID 135541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).