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

C18H10Br2F3NOS2 — CID 58891651

IUPAC(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br
InChIInChI=1S/C18H10Br2F3NOS2/c1-9-13(19)5-10(6-14(9)20)7-15-16(25)24(17(26)27-15)12-4-2-3-11(8-12)18(21,22)23/h2-8H,1H3/b15-7-
InChIKeyAKZMOVLVXKEOEX-CHHVJCJISA-N
MW537.22 g/mol
LogP6.94
Rot. Bonds2

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

(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 58891651) has the molecular formula C18H10Br2F3NOS2 and a molecular weight of 537.22 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID58891651
Molecular FormulaC18H10Br2F3NOS2
Molecular Weight537.22 g/mol
Exact Mass534.85
IUPAC Name(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br
InChIInChI=1S/C18H10Br2F3NOS2/c1-9-13(19)5-10(6-14(9)20)7-15-16(25)24(17(26)27-15)12-4-2-3-11(8-12)18(21,22)23/h2-8H,1H3/b15-7-
InChIKeyAKZMOVLVXKEOEX-CHHVJCJISA-N
XLogP6.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.22
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 58891651) is (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is Cc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is AKZMOVLVXKEOEX-CHHVJCJISA-N. The full InChI is InChI=1S/C18H10Br2F3NOS2/c1-9-13(19)5-10(6-14(9)20)7-15-16(25)24(17(26)27-15)12-4-2-3-11(8-12)18(21,22)23/h2-8H,1H3/b15-7-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 537.22 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58891651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).