2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H14FN3O5S — CID 135470635

IUPAC2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O
InChIInChI=1S/C19H14FN3O5S/c20-13-5-2-4-12(8-13)18(27)28-14-6-1-3-11(7-14)10-21-23-19-22-17(26)15(29-19)9-16(24)25/h1-8,10,15H,9H2,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyQUOUBNIVQCRRQO-UFFVCSGVSA-N
MW415.40 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135470635) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135470635
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O
InChIInChI=1S/C19H14FN3O5S/c20-13-5-2-4-12(8-13)18(27)28-14-6-1-3-11(7-14)10-21-23-19-22-17(26)15(29-19)9-16(24)25/h1-8,10,15H,9H2,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyQUOUBNIVQCRRQO-UFFVCSGVSA-N
XLogP2.44
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470672
{(2E)-2-[(2E)-{4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470614
{(2E)-2-[(2E)-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470620
{(2E)-2-[(2E)-{2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470678
{(2E)-2-[(2E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500799
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500877
{(2E)-2-[(2E)-(4-{[(3-fluorophenyl)carbonyl]oxy}-3-methoxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500921
2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 142410260
{(2E)-2-[(2E)-(2-{[(4-methylphenyl)carbonyl]oxy}benzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500788
{(2E)-2-[(2E)-{4-[(4-methylbenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500874
4-{[(4-Oxothiazolidin-2-ylidene)hydrazono]methyl}phenyl benzoate
CID 135418786
4-{[(4-Oxothiazolidin-2-ylidene)hydrazono]methyl}phenyl 4-methoxybenzoate
CID 135535669

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135470635) is 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QUOUBNIVQCRRQO-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c20-13-5-2-4-12(8-13)18(27)28-14-6-1-3-11(7-14)10-21-23-19-22-17(26)15(29-19)9-16(24)25/h1-8,10,15H,9H2,(H,24,25)(H,22,23,26)/b21-10+.
What are the key properties of 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 415.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[3-(3-fluorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).