3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C17H16ClFN4O4S — CID 155339547

IUPAC3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCC(=O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C17H16ClFN4O4S/c1-8(24)17(2)7-12(20-27-17)9-5-13(11(19)6-10(9)18)23-14(25)21(3)16(28)22(4)15(23)26/h5-6H,7H2,1-4H3
InChIKeyDNDPKZQVWPYZME-UHFFFAOYSA-N
MW426.86 g/mol
LogP1.87
Rot. Bonds3

About 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione

3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155339547) has the molecular formula C17H16ClFN4O4S and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID155339547
Molecular FormulaC17H16ClFN4O4S
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC Name3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCC(=O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C17H16ClFN4O4S/c1-8(24)17(2)7-12(20-27-17)9-5-13(11(19)6-10(9)18)23-14(25)21(3)16(28)22(4)15(23)26/h5-6H,7H2,1-4H3
InChIKeyDNDPKZQVWPYZME-UHFFFAOYSA-N
XLogP1.87
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 140893805
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-N-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 145100265
3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100274
methyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146527844
3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 155339538
[3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 155339540
3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 155339541
3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155339543
3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155339545
methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 155339546
3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide
CID 155339548
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155339549

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155339547) is 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is CC(=O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is DNDPKZQVWPYZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4S/c1-8(24)17(2)7-12(20-27-17)9-5-13(11(19)6-10(9)18)23-14(25)21(3)16(28)22(4)15(23)26/h5-6H,7H2,1-4H3.
What are the key properties of 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 426.86 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 155339547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).