3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C18H12F3NOS2 — CID 1361730

IUPAC3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(C(F)(F)F)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H12F3NOS2/c19-18(20,21)14-8-4-7-13(9-14)10-15-16(23)22(17(24)25-15)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyRVWJZDPELNKGDF-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.11
Rot. Bonds3

About 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 1361730) has the molecular formula C18H12F3NOS2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID1361730
Molecular FormulaC18H12F3NOS2
Molecular Weight379.43 g/mol
Exact Mass379.03
IUPAC Name3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(C(F)(F)F)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H12F3NOS2/c19-18(20,21)14-8-4-7-13(9-14)10-15-16(23)22(17(24)25-15)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyRVWJZDPELNKGDF-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 162610711
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5E)-3-benzyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17132063
[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2581643
4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920
(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70688587
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 1361730) is 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc(C(F)(F)F)c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RVWJZDPELNKGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NOS2/c19-18(20,21)14-8-4-7-13(9-14)10-15-16(23)22(17(24)25-15)11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 379.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1361730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).