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

C17H12F3N5O4S — CID 168622346

IUPAC2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2Oc2nccc(C(F)(F)F)n2)NC1=O
InChIInChI=1S/C17H12F3N5O4S/c18-17(19,20)12-5-6-21-15(23-12)29-10-4-2-1-3-9(10)8-22-25-16-24-14(28)11(30-16)7-13(26)27/h1-6,8,11H,7H2,(H,26,27)(H,24,25,28)
InChIKeyGJWFPPJCQMANKV-UHFFFAOYSA-N
MW439.38 g/mol
LogP2.68
Rot. Bonds6

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

2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622346) has the molecular formula C17H12F3N5O4S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622346
Molecular FormulaC17H12F3N5O4S
Molecular Weight439.38 g/mol
Exact Mass439.06
IUPAC Name2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2Oc2nccc(C(F)(F)F)n2)NC1=O
InChIInChI=1S/C17H12F3N5O4S/c18-17(19,20)12-5-6-21-15(23-12)29-10-4-2-1-3-9(10)8-22-25-16-24-14(28)11(30-16)7-13(26)27/h1-6,8,11H,7H2,(H,26,27)(H,24,25,28)
InChIKeyGJWFPPJCQMANKV-UHFFFAOYSA-N
XLogP2.68
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[2-[[2-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620556
2-[2-[[2-(cyclopropylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620132
2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620995
2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621324
2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622308
2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895494
2-[2-[[2-(4-chlorobenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135543923
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168600679

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168622346) is 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccccc2Oc2nccc(C(F)(F)F)n2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is GJWFPPJCQMANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4S/c18-17(19,20)12-5-6-21-15(23-12)29-10-4-2-1-3-9(10)8-22-25-16-24-14(28)11(30-16)7-13(26)27/h1-6,8,11H,7H2,(H,26,27)(H,24,25,28).
What are the key properties of 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 439.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).