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

C25H22FN3O2S — CID 40972053

IUPAC(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N\N=C2/S[C@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-31-22-13-9-19(10-14-22)16-27-28-25-29(17-20-5-3-2-4-6-20)24(30)23(32-25)15-18-7-11-21(26)12-8-18/h2-14,16,23H,15,17H2,1H3/b27-16-,28-25-/t23-/m1/s1
InChIKeyRVQQFBBLHMORSP-PWZMAKNSSA-N
MW447.54 g/mol
LogP4.91
Rot. Bonds7

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

(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 40972053) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID40972053
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N\N=C2/S[C@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-31-22-13-9-19(10-14-22)16-27-28-25-29(17-20-5-3-2-4-6-20)24(30)23(32-25)15-18-7-11-21(26)12-8-18/h2-14,16,23H,15,17H2,1H3/b27-16-,28-25-/t23-/m1/s1
InChIKeyRVQQFBBLHMORSP-PWZMAKNSSA-N
XLogP4.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.91
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

(2Z,5S)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-propyl-1,3-thiazolidin-4-one
CID 6885265
(2Z)-3-[(4-fluorophenyl)methyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 46861400
(2Z,5R)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 7404039
(2Z)-2-[(E)-benzylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 46861462
(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,3-thiazolidin-4-one
CID 7329424
2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3700481
(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-butyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 7409708
(2Z,5R)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 98147162
2-[(4-bromophenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 3733865
2-[(4-bromophenyl)methylidenehydrazinylidene]-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
CID 3608730
(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

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 40972053) is (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=N\N=C2/S[C@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is RVQQFBBLHMORSP-PWZMAKNSSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-31-22-13-9-19(10-14-22)16-27-28-25-29(17-20-5-3-2-4-6-20)24(30)23(32-25)15-18-7-11-21(26)12-8-18/h2-14,16,23H,15,17H2,1H3/b27-16-,28-25-/t23-/m1/s1.
What are the key properties of (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 40972053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).