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

C20H19BrFN3O2S — CID 27480766

IUPAC(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC[C@H]1S/C(=N\N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19BrFN3O2S/c1-3-18-19(26)25(12-13-4-7-16(22)8-5-13)20(28-18)24-23-11-14-10-15(21)6-9-17(14)27-2/h4-11,18H,3,12H2,1-2H3/b23-11-,24-20-/t18-/m1/s1
InChIKeyAYXDYSHKRLQVQM-SLUOMOHMSA-N
MW464.36 g/mol
LogP4.84
Rot. Bonds6

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

(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 27480766) has the molecular formula C20H19BrFN3O2S and a molecular weight of 464.36 g/mol. Its IUPAC name is (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID27480766
Molecular FormulaC20H19BrFN3O2S
Molecular Weight464.36 g/mol
Exact Mass463.04
IUPAC Name(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC[C@H]1S/C(=N\N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19BrFN3O2S/c1-3-18-19(26)25(12-13-4-7-16(22)8-5-13)20(28-18)24-23-11-14-10-15(21)6-9-17(14)27-2/h4-11,18H,3,12H2,1-2H3/b23-11-,24-20-/t18-/m1/s1
InChIKeyAYXDYSHKRLQVQM-SLUOMOHMSA-N
XLogP4.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.84
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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Related Compounds

(2E,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
CID 51666822
2-[(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 5106612
(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-3-[(2-methylphenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 39103625
2-[(4-bromophenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 3733865
(2Z)-2-[(E)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-butyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 46861478
(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461309
(2Z,5S)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461310
(2Z,5S)-5-ethyl-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 7411954
(2E,5S)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 6581784
2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3700481
(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 7408042
(2Z)-2-[(E)-benzylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 46861462

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one (CID 27480766) is (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one is CC[C@H]1S/C(=N\N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is AYXDYSHKRLQVQM-SLUOMOHMSA-N. The full InChI is InChI=1S/C20H19BrFN3O2S/c1-3-18-19(26)25(12-13-4-7-16(22)8-5-13)20(28-18)24-23-11-14-10-15(21)6-9-17(14)27-2/h4-11,18H,3,12H2,1-2H3/b23-11-,24-20-/t18-/m1/s1.
What are the key properties of (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 464.36 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-2-[(Z)-(5-bromo-2-methoxyphenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 27480766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).