2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C25H19N3O4S — CID 126261587

IUPAC2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccccc1
InChIInChI=1S/C25H19N3O4S/c29-22(26-18-10-3-1-4-11-18)16-32-21-14-8-7-9-17(21)15-20-23(30)27-25(33)28(24(20)31)19-12-5-2-6-13-19/h1-15H,16H2,(H,26,29)(H,27,30,33)/b20-15-
InChIKeyHUXWEAXBSFCMNB-HKWRFOASSA-N
MW457.51 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126261587) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID126261587
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccccc1
InChIInChI=1S/C25H19N3O4S/c29-22(26-18-10-3-1-4-11-18)16-32-21-14-8-7-9-17(21)15-20-23(30)27-25(33)28(24(20)31)19-12-5-2-6-13-19/h1-15H,16H2,(H,26,29)(H,27,30,33)/b20-15-
InChIKeyHUXWEAXBSFCMNB-HKWRFOASSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
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-[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)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126268236
2-[4-chloro-2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126271302
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255
3-[5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3909070
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
2-[2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126224784
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384298
methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126229360
2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126386143
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941
2-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 1312225

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126261587) is 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is HUXWEAXBSFCMNB-HKWRFOASSA-N. The full InChI is InChI=1S/C25H19N3O4S/c29-22(26-18-10-3-1-4-11-18)16-32-21-14-8-7-9-17(21)15-20-23(30)27-25(33)28(24(20)31)19-12-5-2-6-13-19/h1-15H,16H2,(H,26,29)(H,27,30,33)/b20-15-.
What are the key properties of 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 457.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126261587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).