(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H15F2N3O2S2 — CID 135851835

IUPAC(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H15F2N3O2S2/c19-17(20)26-14-7-3-11(4-8-14)9-15-16(25)22-18(27-15)23-21-10-12-1-5-13(24)6-2-12/h1-8,10,15,17,24H,9H2,(H,22,23,25)/b21-10+/t15-/m0/s1
InChIKeyGTTBQZWQRYDAAQ-LKKXKRCMSA-N
MW407.47 g/mol
LogP3.87
Rot. Bonds6

About (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135851835) has the molecular formula C18H15F2N3O2S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135851835
Molecular FormulaC18H15F2N3O2S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H15F2N3O2S2/c19-17(20)26-14-7-3-11(4-8-14)9-15-16(25)22-18(27-15)23-21-10-12-1-5-13(24)6-2-12/h1-8,10,15,17,24H,9H2,(H,22,23,25)/b21-10+/t15-/m0/s1
InChIKeyGTTBQZWQRYDAAQ-LKKXKRCMSA-N
XLogP3.87
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135643806
(2E,5R)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(Z)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136906275
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135576445
5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135533365
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628295
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135582050
(2E)-2-[[2-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135666059
(2Z,5R)-2-[(Z)-[2-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 136773708
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135776388
(2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135576455
5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185309
5-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135522216

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135851835) is (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1.
What is the InChIKey of (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is GTTBQZWQRYDAAQ-LKKXKRCMSA-N. The full InChI is InChI=1S/C18H15F2N3O2S2/c19-17(20)26-14-7-3-11(4-8-14)9-15-16(25)22-18(27-15)23-21-10-12-1-5-13(24)6-2-12/h1-8,10,15,17,24H,9H2,(H,22,23,25)/b21-10+/t15-/m0/s1.
What are the key properties of (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135851835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).