2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15Cl2N3O4S — CID 168622404

IUPAC2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(Cl)cc(OCc3ccccc3)cc2Cl)NC1=O
InChIInChI=1S/C19H15Cl2N3O4S/c20-14-6-12(28-10-11-4-2-1-3-5-11)7-15(21)13(14)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)
InChIKeyAEMNGGAVUQVVTI-UHFFFAOYSA-N
MW452.32 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622404) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622404
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC Name2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(Cl)cc(OCc3ccccc3)cc2Cl)NC1=O
InChIInChI=1S/C19H15Cl2N3O4S/c20-14-6-12(28-10-11-4-2-1-3-5-11)7-15(21)13(14)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)
InChIKeyAEMNGGAVUQVVTI-UHFFFAOYSA-N
XLogP3.97
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.97
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)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
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-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620407
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-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620908
2-[(2E)-2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470700
2-[(2E,5R)-4-oxo-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135976004
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-[(3-methoxyphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621036

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622404) is 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2c(Cl)cc(OCc3ccccc3)cc2Cl)NC1=O.
What is the InChIKey of 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AEMNGGAVUQVVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c20-14-6-12(28-10-11-4-2-1-3-5-11)7-15(21)13(14)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-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 452.32 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichloro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).