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

C17H9ClF3NOS2 — CID 2261975

IUPAC(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C17H9ClF3NOS2/c18-12-2-1-3-13(9-12)22-15(23)14(25-16(22)24)8-10-4-6-11(7-5-10)17(19,20)21/h1-9H/b14-8-
InChIKeyYSZMKZDLMQKTRH-ZSOIEALJSA-N
MW399.85 g/mol
LogP5.76
Rot. Bonds2

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

(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 2261975) has the molecular formula C17H9ClF3NOS2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID2261975
Molecular FormulaC17H9ClF3NOS2
Molecular Weight399.85 g/mol
Exact Mass398.98
IUPAC Name(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C17H9ClF3NOS2/c18-12-2-1-3-13(9-12)22-15(23)14(25-16(22)24)8-10-4-6-11(7-5-10)17(19,20)21/h1-9H/b14-8-
InChIKeyYSZMKZDLMQKTRH-ZSOIEALJSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.76
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

(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126334098
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873251
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287122
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349840
(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773944
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 2261975) is (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1c1cccc(Cl)c1.
What is the InChIKey of (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YSZMKZDLMQKTRH-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H9ClF3NOS2/c18-12-2-1-3-13(9-12)22-15(23)14(25-16(22)24)8-10-4-6-11(7-5-10)17(19,20)21/h1-9H/b14-8-.
What are the key properties of (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 399.85 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2261975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).