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

C20H11BrFNOS2 — CID 2914464

IUPAC5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Br)ccc2F)SC(=S)N1c1cccc2ccccc12
InChIInChI=1S/C20H11BrFNOS2/c21-14-8-9-16(22)13(10-14)11-18-19(24)23(20(25)26-18)17-7-3-5-12-4-1-2-6-15(12)17/h1-11H
InChIKeyZBVGJGWPHBNLBB-UHFFFAOYSA-N
MW444.35 g/mol
LogP6.15
Rot. Bonds2

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

5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2914464) has the molecular formula C20H11BrFNOS2 and a molecular weight of 444.35 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2914464
Molecular FormulaC20H11BrFNOS2
Molecular Weight444.35 g/mol
Exact Mass442.94
IUPAC Name5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Br)ccc2F)SC(=S)N1c1cccc2ccccc12
InChIInChI=1S/C20H11BrFNOS2/c21-14-8-9-16(22)13(10-14)11-18-19(24)23(20(25)26-18)17-7-3-5-12-4-1-2-6-15(12)17/h1-11H
InChIKeyZBVGJGWPHBNLBB-UHFFFAOYSA-N
XLogP6.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 56.15
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

2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126348815
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287812
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2582362
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
2-[4-bromo-2-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126334399
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347943
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873161
(5Z)-3-naphthalen-1-yl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332786
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344377
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025475
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4163952

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2914464) is 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Br)ccc2F)SC(=S)N1c1cccc2ccccc12.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZBVGJGWPHBNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrFNOS2/c21-14-8-9-16(22)13(10-14)11-18-19(24)23(20(25)26-18)17-7-3-5-12-4-1-2-6-15(12)17/h1-11H.
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.35 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2914464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).