2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15F2N3O4S — CID 168620407

IUPAC2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(COc3cc(F)cc(F)c3)c2)NC1=O
InChIInChI=1S/C19H15F2N3O4S/c20-13-5-14(21)7-15(6-13)28-10-12-3-1-2-11(4-12)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyUTYROEVCORHUEA-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.94
Rot. Bonds7

About 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620407) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620407
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(COc3cc(F)cc(F)c3)c2)NC1=O
InChIInChI=1S/C19H15F2N3O4S/c20-13-5-14(21)7-15(6-13)28-10-12-3-1-2-11(4-12)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyUTYROEVCORHUEA-UHFFFAOYSA-N
XLogP2.94
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620370
2-[2-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621036
2-[(2E)-2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470700
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620377
2-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[(2E,5R)-4-oxo-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135976004
2-[2-[[3-[(4-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620413
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[[4-(3-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621832
2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620407) is 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cccc(COc3cc(F)cc(F)c3)c2)NC1=O.
What is the InChIKey of 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is UTYROEVCORHUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c20-13-5-14(21)7-15(6-13)28-10-12-3-1-2-11(4-12)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27).
What are the key properties of 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 419.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).