(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H11F2NO2S2 — CID 2688345

IUPAC(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S
InChIInChI=1S/C13H11F2NO2S2/c1-2-16-11(17)10(20-13(16)19)7-8-3-5-9(6-4-8)18-12(14)15/h3-7,12H,2H2,1H3/b10-7+
InChIKeyHGXDDKFEUYCKMP-JXMROGBWSA-N
MW315.37 g/mol
LogP3.51
Rot. Bonds4

About (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2688345) has the molecular formula C13H11F2NO2S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2688345
Molecular FormulaC13H11F2NO2S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S
InChIInChI=1S/C13H11F2NO2S2/c1-2-16-11(17)10(20-13(16)19)7-8-3-5-9(6-4-8)18-12(14)15/h3-7,12H,2H2,1H3/b10-7+
InChIKeyHGXDDKFEUYCKMP-JXMROGBWSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
(5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230703
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4557056
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16554412
3-[4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57162897

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2688345) is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HGXDDKFEUYCKMP-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11F2NO2S2/c1-2-16-11(17)10(20-13(16)19)7-8-3-5-9(6-4-8)18-12(14)15/h3-7,12H,2H2,1H3/b10-7+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 315.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2688345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).