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

C16H16F3N3O5S — CID 168620674

IUPAC2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COCC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S/c1-26-11-3-2-9(4-10(11)7-27-8-16(17,18)19)6-20-22-15-21-14(25)12(28-15)5-13(23)24/h2-4,6,12H,5,7-8H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyUYMCKCUFEOLKOM-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.17
Rot. Bonds8

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

2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620674) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620674
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Name2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COCC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S/c1-26-11-3-2-9(4-10(11)7-27-8-16(17,18)19)6-20-22-15-21-14(25)12(28-15)5-13(23)24/h2-4,6,12H,5,7-8H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyUYMCKCUFEOLKOM-UHFFFAOYSA-N
XLogP2.17
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.17
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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Related Compounds

2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620693
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620674) is 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COCC(F)(F)F.
What is the InChIKey of 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is UYMCKCUFEOLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-26-11-3-2-9(4-10(11)7-27-8-16(17,18)19)6-20-22-15-21-14(25)12(28-15)5-13(23)24/h2-4,6,12H,5,7-8H2,1H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 419.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).