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

C20H15ClF3N3O4S — CID 168621378

IUPAC2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C20H15ClF3N3O4S/c21-14-4-5-15(31-10-11-2-1-3-13(6-11)20(22,23)24)12(7-14)9-25-27-19-26-18(30)16(32-19)8-17(28)29/h1-7,9,16H,8,10H2,(H,28,29)(H,26,27,30)
InChIKeyAZKRJNWIIAEMET-UHFFFAOYSA-N
MW485.87 g/mol
LogP4.33
Rot. Bonds7

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

2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621378) has the molecular formula C20H15ClF3N3O4S and a molecular weight of 485.87 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621378
Molecular FormulaC20H15ClF3N3O4S
Molecular Weight485.87 g/mol
Exact Mass485.04
IUPAC Name2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C20H15ClF3N3O4S/c21-14-4-5-15(31-10-11-2-1-3-13(6-11)20(22,23)24)12(7-14)9-25-27-19-26-18(30)16(32-19)8-17(28)29/h1-7,9,16H,8,10H2,(H,28,29)(H,26,27,30)
InChIKeyAZKRJNWIIAEMET-UHFFFAOYSA-N
XLogP4.33
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.33
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-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621018
2-[2-[[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621020
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622004
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[(4-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620908

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621378) is 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AZKRJNWIIAEMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S/c21-14-4-5-15(31-10-11-2-1-3-13(6-11)20(22,23)24)12(7-14)9-25-27-19-26-18(30)16(32-19)8-17(28)29/h1-7,9,16H,8,10H2,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 485.87 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).