2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid

C20H17FN2O5S — CID 135622835

IUPAC2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESCOc1cc(/C=C2\S/C(=N/CC(=O)O)NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H17FN2O5S/c1-27-16-8-13(9-17-19(26)23-20(29-17)22-10-18(24)25)4-7-15(16)28-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,24,25)(H,22,23,26)/b17-9-
InChIKeySTNGDYPAZLEDNQ-MFOYZWKCSA-N
MW416.43 g/mol
LogP3.06
Rot. Bonds7

About 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid

2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid (PubChem CID 135622835) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
PubChem CID135622835
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Name2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESCOc1cc(/C=C2\S/C(=N/CC(=O)O)NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H17FN2O5S/c1-27-16-8-13(9-17-19(26)23-20(29-17)22-10-18(24)25)4-7-15(16)28-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,24,25)(H,22,23,26)/b17-9-
InChIKeySTNGDYPAZLEDNQ-MFOYZWKCSA-N
XLogP3.06
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The IUPAC name of 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid (CID 135622835) is 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid is COc1cc(/C=C2\S/C(=N/CC(=O)O)NC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The InChIKey is STNGDYPAZLEDNQ-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-27-16-8-13(9-17-19(26)23-20(29-17)22-10-18(24)25)4-7-15(16)28-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,24,25)(H,22,23,26)/b17-9-.
What are the key properties of 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid has a molecular weight of 416.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid is sourced from PubChem (CID 135622835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).