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

C17H8BrClF3NOS2 — CID 126334098

IUPAC(5Z)-3-(4-bromo-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)N1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H8BrClF3NOS2/c18-12-6-5-11(8-13(12)19)23-15(24)14(26-16(23)25)7-9-1-3-10(4-2-9)17(20,21)22/h1-8H/b14-7-
InChIKeyOBHBMECKNQMOSM-AUWJEWJLSA-N
MW478.74 g/mol
LogP6.53
Rot. Bonds2

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

(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126334098) has the molecular formula C17H8BrClF3NOS2 and a molecular weight of 478.74 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID126334098
Molecular FormulaC17H8BrClF3NOS2
Molecular Weight478.74 g/mol
Exact Mass476.89
IUPAC Name(5Z)-3-(4-bromo-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)N1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H8BrClF3NOS2/c18-12-6-5-11(8-13(12)19)23-15(24)14(26-16(23)25)7-9-1-3-10(4-2-9)17(20,21)22/h1-8H/b14-7-
InChIKeyOBHBMECKNQMOSM-AUWJEWJLSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 56.53
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-bromo-3-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347914
(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346229
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351461
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335397
(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348519
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348963

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126334098) is (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromo-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)N1c1ccc(Br)c(Cl)c1.
What is the InChIKey of (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OBHBMECKNQMOSM-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H8BrClF3NOS2/c18-12-6-5-11(8-13(12)19)23-15(24)14(26-16(23)25)7-9-1-3-10(4-2-9)17(20,21)22/h1-8H/b14-7-.
What are the key properties of (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 478.74 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).