(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C17H12BrFN2OS — CID 19548076

IUPAC(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2cc(Br)ccc2F)NC1=S
InChIInChI=1S/C17H12BrFN2OS/c1-10-4-2-3-5-15(10)21-16(22)14(20-17(21)23)9-11-8-12(18)6-7-13(11)19/h2-9H,1H3,(H,20,23)/b14-9+
InChIKeySPTZMCCDVFFSIO-NTEUORMPSA-N
MW391.27 g/mol
LogP4.16
Rot. Bonds2

About (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548076) has the molecular formula C17H12BrFN2OS and a molecular weight of 391.27 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548076
Molecular FormulaC17H12BrFN2OS
Molecular Weight391.27 g/mol
Exact Mass389.98
IUPAC Name(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2cc(Br)ccc2F)NC1=S
InChIInChI=1S/C17H12BrFN2OS/c1-10-4-2-3-5-15(10)21-16(22)14(20-17(21)23)9-11-8-12(18)6-7-13(11)19/h2-9H,1H3,(H,20,23)/b14-9+
InChIKeySPTZMCCDVFFSIO-NTEUORMPSA-N
XLogP4.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548055
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510479
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29108764
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19548076) is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2cc(Br)ccc2F)NC1=S.
What is the InChIKey of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SPTZMCCDVFFSIO-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12BrFN2OS/c1-10-4-2-3-5-15(10)21-16(22)14(20-17(21)23)9-11-8-12(18)6-7-13(11)19/h2-9H,1H3,(H,20,23)/b14-9+.
What are the key properties of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 391.27 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).