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

C17H17F3N4O3S — CID 168620642

IUPAC2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C17H17F3N4O3S/c18-17(19,20)11-7-10(3-4-12(11)24-5-1-2-6-24)9-21-23-16-22-15(27)13(28-16)8-14(25)26/h3-4,7,9,13H,1-2,5-6,8H2,(H,25,26)(H,22,23,27)
InChIKeyROXAPRCFGMQWMU-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.70
Rot. Bonds5

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

2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620642) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620642
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C17H17F3N4O3S/c18-17(19,20)11-7-10(3-4-12(11)24-5-1-2-6-24)9-21-23-16-22-15(27)13(28-16)8-14(25)26/h3-4,7,9,13H,1-2,5-6,8H2,(H,25,26)(H,22,23,27)
InChIKeyROXAPRCFGMQWMU-UHFFFAOYSA-N
XLogP2.70
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.70
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-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622050
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622429
2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620825
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620871
2-[2-[(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135522439
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168620642) is 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ROXAPRCFGMQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c18-17(19,20)11-7-10(3-4-12(11)24-5-1-2-6-24)9-21-23-16-22-15(27)13(28-16)8-14(25)26/h3-4,7,9,13H,1-2,5-6,8H2,(H,25,26)(H,22,23,27).
What are the key properties of 2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 414.41 g/mol, XLogP of 2.70, 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-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).