2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15ClFN3O4S — CID 168620376

IUPAC2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(OCc3ccccc3Cl)c(F)c2)NC1=O
InChIInChI=1S/C19H15ClFN3O4S/c20-13-4-2-1-3-12(13)10-28-15-6-5-11(7-14(15)21)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyLGEXSBHPKCECKE-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.45
Rot. Bonds7

About 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620376) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620376
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(OCc3ccccc3Cl)c(F)c2)NC1=O
InChIInChI=1S/C19H15ClFN3O4S/c20-13-4-2-1-3-12(13)10-28-15-6-5-11(7-14(15)21)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyLGEXSBHPKCECKE-UHFFFAOYSA-N
XLogP3.45
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.45
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-[(2Z,5R)-2-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895442
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423
2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135750541
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533509
2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136712478
2-[2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621060
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831968
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621177
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620376) is 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(OCc3ccccc3Cl)c(F)c2)NC1=O.
What is the InChIKey of 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is LGEXSBHPKCECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c20-13-4-2-1-3-12(13)10-28-15-6-5-11(7-14(15)21)9-22-24-19-23-18(27)16(29-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,23,24,27).
What are the key properties of 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 435.86 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).