2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H9ClF3N3O4S — CID 168621919

IUPAC2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(Cl)cccc2OC(F)(F)F)NC1=O
InChIInChI=1S/C13H9ClF3N3O4S/c14-7-2-1-3-8(24-13(15,16)17)6(7)5-18-20-12-19-11(23)9(25-12)4-10(21)22/h1-3,5,9H,4H2,(H,21,22)(H,19,20,23)
InChIKeyJCRUJRJUJZDQHX-UHFFFAOYSA-N
MW395.75 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621919) has the molecular formula C13H9ClF3N3O4S and a molecular weight of 395.75 g/mol. Its IUPAC name is 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621919
Molecular FormulaC13H9ClF3N3O4S
Molecular Weight395.75 g/mol
Exact Mass395.00
IUPAC Name2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(Cl)cccc2OC(F)(F)F)NC1=O
InChIInChI=1S/C13H9ClF3N3O4S/c14-7-2-1-3-8(24-13(15,16)17)6(7)5-18-20-12-19-11(23)9(25-12)4-10(21)22/h1-3,5,9H,4H2,(H,21,22)(H,19,20,23)
InChIKeyJCRUJRJUJZDQHX-UHFFFAOYSA-N
XLogP2.63
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 52.63
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'}

Analyze 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[2-[(6-chloro-2,3-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619963
2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619785
2-[2-[(2-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619731
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-[(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135418881
2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622404
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621919) is 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2c(Cl)cccc2OC(F)(F)F)NC1=O.
What is the InChIKey of 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JCRUJRJUJZDQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O4S/c14-7-2-1-3-8(24-13(15,16)17)6(7)5-18-20-12-19-11(23)9(25-12)4-10(21)22/h1-3,5,9H,4H2,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 395.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).