2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C19H13BrFN3O4S — CID 4552914

IUPAC2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H13BrFN3O4S/c20-11-1-6-15(28-9-16(25)22-13-4-2-12(21)3-5-13)10(7-11)8-14-17(26)23-19(29)24-18(14)27/h1-8H,9H2,(H,22,25)(H2,23,24,26,27,29)
InChIKeyVUNCZEKWPXJWLJ-UHFFFAOYSA-N
MW478.30 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 4552914) has the molecular formula C19H13BrFN3O4S and a molecular weight of 478.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID4552914
Molecular FormulaC19H13BrFN3O4S
Molecular Weight478.30 g/mol
Exact Mass476.98
IUPAC Name2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H13BrFN3O4S/c20-11-1-6-15(28-9-16(25)22-13-4-2-12(21)3-5-13)10(7-11)8-14-17(26)23-19(29)24-18(14)27/h1-8H,9H2,(H,22,25)(H2,23,24,26,27,29)
InChIKeyVUNCZEKWPXJWLJ-UHFFFAOYSA-N
XLogP2.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126056580
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727
N-(4-bromophenyl)-2-(4-fluoro-2-formylphenoxy)acetamide
CID 107697645
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168599332
2-(5-bromo-2-fluorophenoxy)-N-(4-fluorophenyl)acetamide
CID 115918565
2-[2-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 6505312
2-[4-bromo-2-[(Z)-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19256138
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126265932
2-(5-bromo-2-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 107284225
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 4552914) is 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is VUNCZEKWPXJWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O4S/c20-11-1-6-15(28-9-16(25)22-13-4-2-12(21)3-5-13)10(7-11)8-14-17(26)23-19(29)24-18(14)27/h1-8H,9H2,(H,22,25)(H2,23,24,26,27,29).
What are the key properties of 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 478.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4552914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).