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

C14H12BrN3O5S — CID 126233017

IUPAC2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C14H12BrN3O5S/c1-22-9-4-6(3-8(15)11(9)23-5-10(16)19)2-7-12(20)17-14(24)18-13(7)21/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18,20,21,24)
InChIKeyXFAYFCTWYNKMFH-UHFFFAOYSA-N
MW414.24 g/mol
LogP0.24
Rot. Bonds5

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

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide (PubChem CID 126233017) has the molecular formula C14H12BrN3O5S and a molecular weight of 414.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
PubChem CID126233017
Molecular FormulaC14H12BrN3O5S
Molecular Weight414.24 g/mol
Exact Mass412.97
IUPAC Name2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C14H12BrN3O5S/c1-22-9-4-6(3-8(15)11(9)23-5-10(16)19)2-7-12(20)17-14(24)18-13(7)21/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18,20,21,24)
InChIKeyXFAYFCTWYNKMFH-UHFFFAOYSA-N
XLogP0.24
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126230762
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 2164868
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 126226206
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide (CID 126233017) is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide?
The InChIKey is XFAYFCTWYNKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O5S/c1-22-9-4-6(3-8(15)11(9)23-5-10(16)19)2-7-12(20)17-14(24)18-13(7)21/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18,20,21,24).
What are the key properties of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide?
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide has a molecular weight of 414.24 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126233017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).