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

C17H10Br2FNOS2 — CID 59335181

IUPAC(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc1Br
InChIInChI=1S/C17H10Br2FNOS2/c1-9-13(18)5-10(6-14(9)19)7-15-16(22)21(17(23)24-15)12-4-2-3-11(20)8-12/h2-8H,1H3/b15-7-
InChIKeyKGZQWNBSVIQGEL-CHHVJCJISA-N
MW487.21 g/mol
LogP6.06
Rot. Bonds2

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

(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59335181) has the molecular formula C17H10Br2FNOS2 and a molecular weight of 487.21 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID59335181
Molecular FormulaC17H10Br2FNOS2
Molecular Weight487.21 g/mol
Exact Mass484.86
IUPAC Name(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc1Br
InChIInChI=1S/C17H10Br2FNOS2/c1-9-13(18)5-10(6-14(9)19)7-15-16(22)21(17(23)24-15)12-4-2-3-11(20)8-12/h2-8H,1H3/b15-7-
InChIKeyKGZQWNBSVIQGEL-CHHVJCJISA-N
XLogP6.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.21
LogP ≤ 56.06
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]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59335181) is (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KGZQWNBSVIQGEL-CHHVJCJISA-N. The full InChI is InChI=1S/C17H10Br2FNOS2/c1-9-13(18)5-10(6-14(9)19)7-15-16(22)21(17(23)24-15)12-4-2-3-11(20)8-12/h2-8H,1H3/b15-7-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dibromo-4-methylphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.21 g/mol, XLogP of 6.06, 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]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59335181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).