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

C19H14FN3O4S — CID 4236727

IUPAC2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C19H14FN3O4S/c20-12-4-6-13(7-5-12)21-16(24)10-27-14-3-1-2-11(8-14)9-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28)
InChIKeyCUGDDLDIXAHHDF-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.76
Rot. Bonds5

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

2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 4236727) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID4236727
Molecular FormulaC19H14FN3O4S
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C19H14FN3O4S/c20-12-4-6-13(7-5-12)21-16(24)10-27-14-3-1-2-11(8-14)9-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28)
InChIKeyCUGDDLDIXAHHDF-UHFFFAOYSA-N
XLogP1.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.76
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

N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634060
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 3651383
N-(2-chlorophenyl)-2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126267213
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 53305542
N-(4-fluorophenyl)-2-[3-[(E)-hydroxyiminomethyl]phenoxy]acetamide
CID 124551098
2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4552914
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3298802
2-[3-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 121238145
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126387509
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
2-[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126226138
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3380857

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 4236727) is 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is CUGDDLDIXAHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c20-12-4-6-13(7-5-12)21-16(24)10-27-14-3-1-2-11(8-14)9-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28).
What are the key properties of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 399.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4236727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).