(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one

C19H17BrFN3O2S — CID 51666822

IUPAC(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=N\N=C1\S[C@H](C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H17BrFN3O2S/c1-12-18(25)24(11-13-3-6-16(21)7-4-13)19(27-12)23-22-10-14-9-15(20)5-8-17(14)26-2/h3-10,12H,11H2,1-2H3/b22-10-,23-19+/t12-/m1/s1
InChIKeyOKKNYVWPIKEERW-DYIPLJQFSA-N
MW450.33 g/mol
LogP4.45
Rot. Bonds5

About (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one

(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 51666822) has the molecular formula C19H17BrFN3O2S and a molecular weight of 450.33 g/mol. Its IUPAC name is (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID51666822
Molecular FormulaC19H17BrFN3O2S
Molecular Weight450.33 g/mol
Exact Mass449.02
IUPAC Name(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=N\N=C1\S[C@H](C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H17BrFN3O2S/c1-12-18(25)24(11-13-3-6-16(21)7-4-13)19(27-12)23-22-10-14-9-15(20)5-8-17(14)26-2/h3-10,12H,11H2,1-2H3/b22-10-,23-19+/t12-/m1/s1
InChIKeyOKKNYVWPIKEERW-DYIPLJQFSA-N
XLogP4.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one (CID 51666822) is (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one is COc1ccc(Br)cc1/C=N\N=C1\S[C@H](C)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is OKKNYVWPIKEERW-DYIPLJQFSA-N. The full InChI is InChI=1S/C19H17BrFN3O2S/c1-12-18(25)24(11-13-3-6-16(21)7-4-13)19(27-12)23-22-10-14-9-15(20)5-8-17(14)26-2/h3-10,12H,11H2,1-2H3/b22-10-,23-19+/t12-/m1/s1.
What are the key properties of (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one?
(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 450.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 51666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).