(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H15BrFN3O2S — CID 126156199

IUPAC(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)NC1=S
InChIInChI=1S/C21H15BrFN3O2S/c1-25-20(28)16(19(27)24-21(25)29)8-13-11-26(10-12-4-2-3-5-17(12)23)18-7-6-14(22)9-15(13)18/h2-9,11H,10H2,1H3,(H,24,27,29)/b16-8-
InChIKeyVKXIRPBKGDOZNH-PXNMLYILSA-N
MW472.34 g/mol
LogP3.85
Rot. Bonds3

About (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126156199) has the molecular formula C21H15BrFN3O2S and a molecular weight of 472.34 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126156199
Molecular FormulaC21H15BrFN3O2S
Molecular Weight472.34 g/mol
Exact Mass471.01
IUPAC Name(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)NC1=S
InChIInChI=1S/C21H15BrFN3O2S/c1-25-20(28)16(19(27)24-21(25)29)8-13-11-26(10-12-4-2-3-5-17(12)23)18-7-6-14(22)9-15(13)18/h2-9,11H,10H2,1H3,(H,24,27,29)/b16-8-
InChIKeyVKXIRPBKGDOZNH-PXNMLYILSA-N
XLogP3.85
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167949
2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126149378
(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714009
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
5-bromo-1-[(2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 2060019
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138706
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714041
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126151673
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714218
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126134305
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126156199) is (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VKXIRPBKGDOZNH-PXNMLYILSA-N. The full InChI is InChI=1S/C21H15BrFN3O2S/c1-25-20(28)16(19(27)24-21(25)29)8-13-11-26(10-12-4-2-3-5-17(12)23)18-7-6-14(22)9-15(13)18/h2-9,11H,10H2,1H3,(H,24,27,29)/b16-8-.
What are the key properties of (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 472.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126156199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).