[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

C18H18ClFN4O5S — CID 155339540

IUPAC[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
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H18ClFN4O5S/c1-9(25)28-8-18(2)7-13(21-29-18)10-5-14(12(20)6-11(10)19)24-15(26)22(3)17(30)23(4)16(24)27/h5-6H,7-8H2,1-4H3
InChIKeyWMTVNALOQFSQEJ-UHFFFAOYSA-N
MW456.88 g/mol
LogP1.84
Rot. Bonds4

About [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

[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 (PubChem CID 155339540) has the molecular formula C18H18ClFN4O5S and a molecular weight of 456.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155339540
Molecular FormulaC18H18ClFN4O5S
Molecular Weight456.88 g/mol
Exact Mass456.07
IUPAC Name[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
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H18ClFN4O5S/c1-9(25)28-8-18(2)7-13(21-29-18)10-5-14(12(20)6-11(10)19)24-15(26)22(3)17(30)23(4)16(24)27/h5-6H,7-8H2,1-4H3
InChIKeyWMTVNALOQFSQEJ-UHFFFAOYSA-N
XLogP1.84
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100269
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100290
Isoxafenacil
CID 146323887
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 146323954
[3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 146323955
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-[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-[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
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-[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [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?
The InChIKey is WMTVNALOQFSQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O5S/c1-9(25)28-8-18(2)7-13(21-29-18)10-5-14(12(20)6-11(10)19)24-15(26)22(3)17(30)23(4)16(24)27/h5-6H,7-8H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 456.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155339540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).