(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one

C10H8F2N2O2S — CID 141330599

IUPAC(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one
SMILESO=C1NSN/C1=C\c1ccc(C(F)F)c(O)c1
InChIInChI=1S/C10H8F2N2O2S/c11-9(12)6-2-1-5(4-8(6)15)3-7-10(16)14-17-13-7/h1-4,9,13,15H,(H,14,16)/b7-3-
InChIKeyYYFYEUIUVKAHMQ-CLTKARDFSA-N
MW258.25 g/mol
LogP1.95
Rot. Bonds2

About (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one

(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one (PubChem CID 141330599) has the molecular formula C10H8F2N2O2S and a molecular weight of 258.25 g/mol. Its IUPAC name is (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one
PubChem CID141330599
Molecular FormulaC10H8F2N2O2S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one
SMILESO=C1NSN/C1=C\c1ccc(C(F)F)c(O)c1
InChIInChI=1S/C10H8F2N2O2S/c11-9(12)6-2-1-5(4-8(6)15)3-7-10(16)14-17-13-7/h1-4,9,13,15H,(H,14,16)/b7-3-
InChIKeyYYFYEUIUVKAHMQ-CLTKARDFSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one?
The IUPAC name of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one (CID 141330599) is (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one is O=C1NSN/C1=C\c1ccc(C(F)F)c(O)c1.
What is the InChIKey of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one?
The InChIKey is YYFYEUIUVKAHMQ-CLTKARDFSA-N. The full InChI is InChI=1S/C10H8F2N2O2S/c11-9(12)6-2-1-5(4-8(6)15)3-7-10(16)14-17-13-7/h1-4,9,13,15H,(H,14,16)/b7-3-.
What are the key properties of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one?
(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one has a molecular weight of 258.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 141330599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).