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

C17H9ClF3NOS2 — CID 58644048

IUPAC(5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C17H9ClF3NOS2/c18-13-8-11(4-5-12(13)17(19,20)21)10-3-1-2-9(6-10)7-14-15(23)22-16(24)25-14/h1-8H,(H,22,23,24)/b14-7-
InChIKeyLQBVESZTQIRCAU-AUWJEWJLSA-N
MW399.85 g/mol
LogP5.51
Rot. Bonds2

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

(5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58644048) has the molecular formula C17H9ClF3NOS2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58644048
Molecular FormulaC17H9ClF3NOS2
Molecular Weight399.85 g/mol
Exact Mass398.98
IUPAC Name(5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C17H9ClF3NOS2/c18-13-8-11(4-5-12(13)17(19,20)21)10-3-1-2-9(6-10)7-14-15(23)22-16(24)25-14/h1-8H,(H,22,23,24)/b14-7-
InChIKeyLQBVESZTQIRCAU-AUWJEWJLSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
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)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
(5Z)-5-[[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118069681
(5Z)-5-[[3-(2-oxo-1H-quinolin-3-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643361
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5Z)-5-[[3-(4-methyl-2-oxo-1H-quinolin-3-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642885
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58644048) is (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LQBVESZTQIRCAU-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H9ClF3NOS2/c18-13-8-11(4-5-12(13)17(19,20)21)10-3-1-2-9(6-10)7-14-15(23)22-16(24)25-14/h1-8H,(H,22,23,24)/b14-7-.
What are the key properties of (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.85 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58644048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).