(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H21F2N5O2S2 — CID 136829498

IUPAC(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)o1
InChIInChI=1S/C26H21F2N5O2S2/c1-16-7-12-21(35-16)23-18(15-33(32-23)19-5-3-2-4-6-19)14-29-31-26-30-24(34)22(37-26)13-17-8-10-20(11-9-17)36-25(27)28/h2-12,14-15,22,25H,13H2,1H3,(H,30,31,34)/b29-14-/t22-/m1/s1
InChIKeyCDJLXHMGTRYBFE-WGJSBGIVSA-N
MW537.62 g/mol
LogP5.92
Rot. Bonds8

About (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136829498) has the molecular formula C26H21F2N5O2S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136829498
Molecular FormulaC26H21F2N5O2S2
Molecular Weight537.62 g/mol
Exact Mass537.11
IUPAC Name(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)o1
InChIInChI=1S/C26H21F2N5O2S2/c1-16-7-12-21(35-16)23-18(15-33(32-23)19-5-3-2-4-6-19)14-29-31-26-30-24(34)22(37-26)13-17-8-10-20(11-9-17)36-25(27)28/h2-12,14-15,22,25H,13H2,1H3,(H,30,31,34)/b29-14-/t22-/m1/s1
InChIKeyCDJLXHMGTRYBFE-WGJSBGIVSA-N
XLogP5.92
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136829498) is (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)o1.
What is the InChIKey of (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is CDJLXHMGTRYBFE-WGJSBGIVSA-N. The full InChI is InChI=1S/C26H21F2N5O2S2/c1-16-7-12-21(35-16)23-18(15-33(32-23)19-5-3-2-4-6-19)14-29-31-26-30-24(34)22(37-26)13-17-8-10-20(11-9-17)36-25(27)28/h2-12,14-15,22,25H,13H2,1H3,(H,30,31,34)/b29-14-/t22-/m1/s1.
What are the key properties of (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 537.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).