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

C16H16F3N3O4S — CID 168622004

IUPAC2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C16H16F3N3O4S/c1-2-5-26-11-4-3-10(16(17,18)19)6-9(11)8-20-22-15-21-14(25)12(27-15)7-13(23)24/h3-4,6,8,12H,2,5,7H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyDHRMRIWCEWZBDC-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.89
Rot. Bonds7

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

2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622004) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622004
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C16H16F3N3O4S/c1-2-5-26-11-4-3-10(16(17,18)19)6-9(11)8-20-22-15-21-14(25)12(27-15)7-13(23)24/h3-4,6,8,12H,2,5,7H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyDHRMRIWCEWZBDC-UHFFFAOYSA-N
XLogP2.89
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.89
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-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621378
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[2-[(3,5-dimethyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621354
2-[2-[[5-methyl-2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620898
2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620995
2-[2-[(3,5-difluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620194
2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622253
2-[2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620664
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168622004) is 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is CCCOc1ccc(C(F)(F)F)cc1C=NN=C1NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DHRMRIWCEWZBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-2-5-26-11-4-3-10(16(17,18)19)6-9(11)8-20-22-15-21-14(25)12(27-15)7-13(23)24/h3-4,6,8,12H,2,5,7H2,1H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 403.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).