(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C20H15BrFN3OS — CID 44714009

IUPAC(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C20H15BrFN3OS/c1-24-19(26)17(23-20(24)27)8-13-11-25(10-12-2-5-15(22)6-3-12)18-7-4-14(21)9-16(13)18/h2-9,11H,10H2,1H3,(H,23,27)/b17-8-
InChIKeyLOOPHPLFTBKEPG-IUXPMGMMSA-N
MW444.33 g/mol
LogP4.28
Rot. Bonds3

About (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714009) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714009
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C20H15BrFN3OS/c1-24-19(26)17(23-20(24)27)8-13-11-25(10-12-2-5-15(22)6-3-12)18-7-4-14(21)9-16(13)18/h2-9,11H,10H2,1H3,(H,23,27)/b17-8-
InChIKeyLOOPHPLFTBKEPG-IUXPMGMMSA-N
XLogP4.28
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714041
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126156199
(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126143453
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126145201
5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938
5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1346393
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126153127
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126154696
(5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126138075
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126130995
2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126129311
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714218

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 44714009) is (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)NC1=S.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LOOPHPLFTBKEPG-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/c1-24-19(26)17(23-20(24)27)8-13-11-25(10-12-2-5-15(22)6-3-12)18-7-4-14(21)9-16(13)18/h2-9,11H,10H2,1H3,(H,23,27)/b17-8-.
What are the key properties of (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 444.33 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).