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

C17H11BrFNOS2 — CID 2289790

IUPAC(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)ccc2F)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11BrFNOS2/c18-13-6-7-14(19)12(8-13)9-15-16(21)20(17(22)23-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeyVUHPJHSONOIOKK-DHDCSXOGSA-N
MW408.32 g/mol
LogP4.99
Rot. Bonds3

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

(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2289790) has the molecular formula C17H11BrFNOS2 and a molecular weight of 408.32 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2289790
Molecular FormulaC17H11BrFNOS2
Molecular Weight408.32 g/mol
Exact Mass406.94
IUPAC Name(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)ccc2F)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11BrFNOS2/c18-13-6-7-14(19)12(8-13)9-15-16(21)20(17(22)23-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeyVUHPJHSONOIOKK-DHDCSXOGSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
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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Related Compounds

(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873161
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666748
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287812
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4524259
5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914464
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2289790) is (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)ccc2F)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VUHPJHSONOIOKK-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11BrFNOS2/c18-13-6-7-14(19)12(8-13)9-15-16(21)20(17(22)23-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-.
What are the key properties of (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2289790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).