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

C18H13F3N4O3S — CID 168622253

IUPAC2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)NC1=O
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)12-5-6-22-13(7-12)11-3-1-10(2-4-11)9-23-25-17-24-16(28)14(29-17)8-15(26)27/h1-7,9,14H,8H2,(H,26,27)(H,24,25,28)
InChIKeyISUWWJCWRLSJJM-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.16
Rot. Bonds5

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

2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622253) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622253
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)NC1=O
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)12-5-6-22-13(7-12)11-3-1-10(2-4-11)9-23-25-17-24-16(28)14(29-17)8-15(26)27/h1-7,9,14H,8H2,(H,26,27)(H,24,25,28)
InChIKeyISUWWJCWRLSJJM-UHFFFAOYSA-N
XLogP3.16
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.16
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-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-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-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620883
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172942658
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[4-oxo-2-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622050
2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622004
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168622253) is 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ISUWWJCWRLSJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-18(20,21)12-5-6-22-13(7-12)11-3-1-10(2-4-11)9-23-25-17-24-16(28)14(29-17)8-15(26)27/h1-7,9,14H,8H2,(H,26,27)(H,24,25,28).
What are the key properties of 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 422.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).