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

C16H8F3NOS2 — CID 27130699

IUPAC(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)c(F)c2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H8F3NOS2/c17-10-2-4-11(5-3-10)20-15(21)14(23-16(20)22)8-9-1-6-12(18)13(19)7-9/h1-8H/b14-8+
InChIKeyANZYJYHQOPYVCX-RIYZIHGNSA-N
MW351.37 g/mol
LogP4.51
Rot. Bonds2

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

(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27130699) has the molecular formula C16H8F3NOS2 and a molecular weight of 351.37 g/mol. Its IUPAC name is (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID27130699
Molecular FormulaC16H8F3NOS2
Molecular Weight351.37 g/mol
Exact Mass351.00
IUPAC Name(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)c(F)c2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H8F3NOS2/c17-10-2-4-11(5-3-10)20-15(21)14(23-16(20)22)8-9-1-6-12(18)13(19)7-9/h1-8H/b14-8+
InChIKeyANZYJYHQOPYVCX-RIYZIHGNSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.51
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-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
3-(3,5-dichlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3448535
4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 75128933
3-(4-fluorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2938737
(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732
3-(4-chlorophenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342796
3-[4-(diethylamino)phenyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3818873
(5Z)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9030845
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334916
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27130699) is (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)c(F)c2)SC(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ANZYJYHQOPYVCX-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H8F3NOS2/c17-10-2-4-11(5-3-10)20-15(21)14(23-16(20)22)8-9-1-6-12(18)13(19)7-9/h1-8H/b14-8+.
What are the key properties of (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 351.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27130699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).