5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17ClF3NO2S2 — CID 4710503

IUPAC5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C21H17ClF3NO2S2/c22-16-8-6-12(21(23,24)25)10-15(16)17-9-7-14(28-17)11-18-19(27)26(20(29)30-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyCVKTZVOMINFLAD-UHFFFAOYSA-N
MW471.95 g/mol
LogP7.15
Rot. Bonds3

About 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4710503) has the molecular formula C21H17ClF3NO2S2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4710503
Molecular FormulaC21H17ClF3NO2S2
Molecular Weight471.95 g/mol
Exact Mass471.03
IUPAC Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C21H17ClF3NO2S2/c22-16-8-6-12(21(23,24)25)10-15(16)17-9-7-14(28-17)11-18-19(27)26(20(29)30-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyCVKTZVOMINFLAD-UHFFFAOYSA-N
XLogP7.15
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 57.15
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

(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73462903
2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2915204
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870472
N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide
CID 6197047
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 126333226
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6036943
5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid
CID 58643782
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74830408
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 134093711

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4710503) is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC(=S)N1C1CCCCC1.
What is the InChIKey of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CVKTZVOMINFLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2S2/c22-16-8-6-12(21(23,24)25)10-15(16)17-9-7-14(28-17)11-18-19(27)26(20(29)30-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2.
What are the key properties of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.95 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4710503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).