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

C16H9BrFNOS2 — CID 1498622

IUPAC(5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1c1ccc(Br)cc1
InChIInChI=1S/C16H9BrFNOS2/c17-11-4-6-13(7-5-11)19-15(20)14(22-16(19)21)9-10-2-1-3-12(18)8-10/h1-9H/b14-9-
InChIKeyHMJHNGLSCNMNQI-ZROIWOOFSA-N
MW394.29 g/mol
LogP4.99
Rot. Bonds2

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

(5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1498622) has the molecular formula C16H9BrFNOS2 and a molecular weight of 394.29 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1498622
Molecular FormulaC16H9BrFNOS2
Molecular Weight394.29 g/mol
Exact Mass392.93
IUPAC Name(5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1c1ccc(Br)cc1
InChIInChI=1S/C16H9BrFNOS2/c17-11-4-6-13(7-5-11)19-15(20)14(22-16(19)21)9-10-2-1-3-12(18)8-10/h1-9H/b14-9-
InChIKeyHMJHNGLSCNMNQI-ZROIWOOFSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.99
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)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1498622) is (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(F)c2)SC(=S)N1c1ccc(Br)cc1.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HMJHNGLSCNMNQI-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9BrFNOS2/c17-11-4-6-13(7-5-11)19-15(20)14(22-16(19)21)9-10-2-1-3-12(18)8-10/h1-9H/b14-9-.
What are the key properties of (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.29 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).