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

C23H13ClF3NOS3 — CID 5287018

IUPAC(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF3NOS3/c24-16-8-10-18(11-9-16)31-19-7-2-1-4-14(19)12-20-21(29)28(22(30)32-20)17-6-3-5-15(13-17)23(25,26)27/h1-13H/b20-12+
InChIKeyHXNIPOJCDGEFKL-UDWIEESQSA-N
MW508.01 g/mol
LogP7.92
Rot. Bonds4

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

(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 5287018) has the molecular formula C23H13ClF3NOS3 and a molecular weight of 508.01 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID5287018
Molecular FormulaC23H13ClF3NOS3
Molecular Weight508.01 g/mol
Exact Mass506.98
IUPAC Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF3NOS3/c24-16-8-10-18(11-9-16)31-19-7-2-1-4-14(19)12-20-21(29)28(22(30)32-20)17-6-3-5-15(13-17)23(25,26)27/h1-13H/b20-12+
InChIKeyHXNIPOJCDGEFKL-UDWIEESQSA-N
XLogP7.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 57.92
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-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6257856
2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2265552
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260634
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
(5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46742291
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46257312
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4602122
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
2-[2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2132887

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 5287018) is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is HXNIPOJCDGEFKL-UDWIEESQSA-N. The full InChI is InChI=1S/C23H13ClF3NOS3/c24-16-8-10-18(11-9-16)31-19-7-2-1-4-14(19)12-20-21(29)28(22(30)32-20)17-6-3-5-15(13-17)23(25,26)27/h1-13H/b20-12+.
What are the key properties of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 508.01 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5287018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).