2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15BrClN3O4S — CID 136712478

IUPAC2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O
InChIInChI=1S/C19H15BrClN3O4S/c20-14-7-12(3-6-15(14)28-10-11-1-4-13(21)5-2-11)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)/b22-9-/t16-/m1/s1
InChIKeyOHCLOWLZRGLSDE-MITZEZRWSA-N
MW496.77 g/mol
LogP4.08
Rot. Bonds7

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

2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136712478) has the molecular formula C19H15BrClN3O4S and a molecular weight of 496.77 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136712478
Molecular FormulaC19H15BrClN3O4S
Molecular Weight496.77 g/mol
Exact Mass494.97
IUPAC Name2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O
InChIInChI=1S/C19H15BrClN3O4S/c20-14-7-12(3-6-15(14)28-10-11-1-4-13(21)5-2-11)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)/b22-9-/t16-/m1/s1
InChIKeyOHCLOWLZRGLSDE-MITZEZRWSA-N
XLogP4.08
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 54.08
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-[(3-bromo-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533509
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831968
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829488
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[(2E)-2-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135828336
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470560
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
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-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136712478) is 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@H]1S/C(=N\N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OHCLOWLZRGLSDE-MITZEZRWSA-N. The full InChI is InChI=1S/C19H15BrClN3O4S/c20-14-7-12(3-6-15(14)28-10-11-1-4-13(21)5-2-11)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)/b22-9-/t16-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 496.77 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136712478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).