(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one

C16H8Cl3FN2OS2 — CID 122712941

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3FN2OS2/c17-9-6-11(18)14(12(19)7-9)21-22-15(23)13(25-16(22)24)5-8-1-3-10(20)4-2-8/h1-7,21H/b13-5+
InChIKeyMTUXRQHTBQCYOA-WLRTZDKTSA-N
MW433.74 g/mol
LogP6.01
Rot. Bonds3

About (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one

(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one (PubChem CID 122712941) has the molecular formula C16H8Cl3FN2OS2 and a molecular weight of 433.74 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one
PubChem CID122712941
Molecular FormulaC16H8Cl3FN2OS2
Molecular Weight433.74 g/mol
Exact Mass431.91
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3FN2OS2/c17-9-6-11(18)14(12(19)7-9)21-22-15(23)13(25-16(22)24)5-8-1-3-10(20)4-2-8/h1-7,21H/b13-5+
InChIKeyMTUXRQHTBQCYOA-WLRTZDKTSA-N
XLogP6.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 56.01
H-Bond Donors ≤ 51
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

2,4-dichloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3837640
3-anilino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202554
3-(3,5-dichlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3448535
(5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2321186
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
(5E)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6478150
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712884
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
5-[(4-fluorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350618

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one (CID 122712941) is (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one?
The InChIKey is MTUXRQHTBQCYOA-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H8Cl3FN2OS2/c17-9-6-11(18)14(12(19)7-9)21-22-15(23)13(25-16(22)24)5-8-1-3-10(20)4-2-8/h1-7,21H/b13-5+.
What are the key properties of (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one?
(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one has a molecular weight of 433.74 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trichloroanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 122712941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).