N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide

C26H19N3O5S — CID 90822993

IUPACN-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O5S/c1-16(30)27-18-9-7-17(8-10-18)23(31)15-22-24(32)28-26(35)29(25(22)33)19-11-13-21(14-12-19)34-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,30)(H,28,32,35)
InChIKeyRPNDSPBJRVBECA-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.99
Rot. Bonds6

About N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide

N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide (PubChem CID 90822993) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide
PubChem CID90822993
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC NameN-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O5S/c1-16(30)27-18-9-7-17(8-10-18)23(31)15-22-24(32)28-26(35)29(25(22)33)19-11-13-21(14-12-19)34-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,30)(H,28,32,35)
InChIKeyRPNDSPBJRVBECA-UHFFFAOYSA-N
XLogP3.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90811687
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91600411
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91121822
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide (CID 90822993) is N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide?
The InChIKey is RPNDSPBJRVBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c1-16(30)27-18-9-7-17(8-10-18)23(31)15-22-24(32)28-26(35)29(25(22)33)19-11-13-21(14-12-19)34-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,30)(H,28,32,35).
What are the key properties of N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide?
N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide has a molecular weight of 485.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide is sourced from PubChem (CID 90822993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).