2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H18FN3O5S — CID 135470620

IUPAC2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyMNRAJDCWFGYKIC-LSHDLFTRSA-N
MW431.45 g/mol
LogP2.81
Rot. Bonds8

About 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135470620) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135470620
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
InChIKeyMNRAJDCWFGYKIC-LSHDLFTRSA-N
XLogP2.81
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135470620) is 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MNRAJDCWFGYKIC-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-28-16-8-13(4-7-15(16)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 431.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135470620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).